P6J
Summary
| Name: | N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide |
| Formula: | C22 H21 F2 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 473.496 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[(1~{S},5~{S},6~{S})-3-azanyl-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-bis(fluoranyl)phenyl]-5-prop-2-ynoxy-pyrazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COCC12C(C1)C(N=C(S2)N)(C)c3c(F)c(F)cc(c3)NC(=O)c4cnc(cn4)OCC#C |
| InChI | InChI | 1.03 | InChI=1S/C22H21F2N5O3S/c1-4-5-32-17-10-26-15(9-27-17)19(30)28-12-6-13(18(24)14(23)7-12)21(2)16-8-22(16,11-31-3)33-20(25)29-21/h1,6-7,9-10,16H,5,8,11H2,2-3H3,(H2,25,29)(H,28,30)/t16-,21+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | IPUJINDWAGRAHN-KNXBSLHKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c3cc(NC(=O)c4cnc(OCC#C)cn4)cc(F)c3F |
| SMILES | CACTVS | 3.385 | COC[C]12C[CH]1[C](C)(N=C(N)S2)c3cc(NC(=O)c4cnc(OCC#C)cn4)cc(F)c3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1([C@@H]2C[C@@]2(SC(=N1)N)COC)c3cc(cc(c3F)F)NC(=O)c4cnc(cn4)OCC#C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2CC2(SC(=N1)N)COC)c3cc(cc(c3F)F)NC(=O)c4cnc(cn4)OCC#C |
