[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C24H22ClN9O3 — CID 162377980

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377980) has the molecular formula C24H22ClN9O3 and a molecular weight of 519.95 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377980
• Molecular Formula: C24H22ClN9O3
• Molecular Weight: 519.95 g/mol
• Exact Mass: 519.15
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)C(C#N)C3(C)C)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C24H22ClN9O3/c1-13(15-6-5-9-28-19(15)25)37-22(36)31-20-18(32-33-34(20)4)16-8-7-14(11-29-16)30-21(35)24(12-27)17(10-26)23(24,2)3/h5-9,11,13,17H,1-4H3,(H,30,35)(H,31,36)/t13-,17?,24?/m1/s1
• InChIKey: CXENYGIJWHEHLU-NTFVTSIFSA-N
• XLogP: 3.86
• TPSA: 171.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.95
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377980) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)C(C#N)C3(C)C)cn2)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is CXENYGIJWHEHLU-NTFVTSIFSA-N. The full InChI is InChI=1S/C24H22ClN9O3/c1-13(15-6-5-9-28-19(15)25)37-22(36)31-20-18(32-33-34(20)4)16-8-7-14(11-29-16)30-21(35)24(12-27)17(10-26)23(24,2)3/h5-9,11,13,17H,1-4H3,(H,30,35)(H,31,36)/t13-,17?,24?/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 519.95 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).