A1CAG
Summary
| Name: | (1R,3R)-3-{3-[3-(pyridin-3-yl)propanamido]-1H-pyrazol-5-yl}cyclopentyl (1-methylcyclopropyl)carbamate |
| Formula: | C21 H27 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 397.471 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,3R)-3-{3-[3-(pyridin-3-yl)propanamido]-1H-pyrazol-5-yl}cyclopentyl (1-methylcyclopropyl)carbamate |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{R},3~{S})-3-[3-(3-pyridin-3-ylpropanoylamino)-1~{H}-pyrazol-5-yl]cyclopentyl] ~{N}-(1-methylcyclopropyl)carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC2(C)CC2)C1)CCc1cccnc1 |
| InChI | InChI | 1.06 | InChI=1S/C21H27N5O3/c1-21(8-9-21)24-20(28)29-16-6-5-15(11-16)17-12-18(26-25-17)23-19(27)7-4-14-3-2-10-22-13-14/h2-3,10,12-13,15-16H,4-9,11H2,1H3,(H,24,28)(H2,23,25,26,27)/t15-,16-/m1/s1 |
| InChIKey | InChI | 1.06 | ZPIADNJLBPEZRZ-HZPDHXFCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3[nH]nc(NC(=O)CCc4cccnc4)c3 |
| SMILES | CACTVS | 3.385 | CC1(CC1)NC(=O)O[CH]2CC[CH](C2)c3[nH]nc(NC(=O)CCc4cccnc4)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3cc(n[nH]3)NC(=O)CCc4cccnc4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(=O)CCc4cccnc4 |
