9WO
Summary
Name: | N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide |
Formula: | C22 H22 N6 O |
Formal charge: | 0 |
Formula weight: | 386.45 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide |
OpenEye OEToolkits | 2.0.6 | ~{N}-[(3~{S})-1-(3-pyridin-4-yl-1~{H}-pyrazol-5-yl)piperidin-3-yl]-1~{H}-indole-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2c1ccccc1nc2C(NC3CCCN(C3)c4cc(nn4)c5ccncc5)=O |
InChI | InChI | 1.03 | InChI=1S/C22H22N6O/c29-22(20-12-16-4-1-2-6-18(16)25-20)24-17-5-3-11-28(14-17)21-13-19(26-27-21)15-7-9-23-10-8-15/h1-2,4,6-10,12-13,17,25H,3,5,11,14H2,(H,24,29)(H,26,27)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | ZFKKLBZXLNWYEO-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(N[C@H]1CCCN(C1)c2[nH]nc(c2)c3ccncc3)c4[nH]c5ccccc5c4 |
SMILES | CACTVS | 3.385 | O=C(N[CH]1CCCN(C1)c2[nH]nc(c2)c3ccncc3)c4[nH]c5ccccc5c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)cc([nH]2)C(=O)N[C@H]3CCCN(C3)c4cc(n[nH]4)c5ccncc5 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)cc([nH]2)C(=O)NC3CCCN(C3)c4cc(n[nH]4)c5ccncc5 |