2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C41H35Cl4N13O7 — CID 167609179

About 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 167609179) has the molecular formula C41H35Cl4N13O7 and a molecular weight of 963.63 g/mol. Its IUPAC name is 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 167609179
• Molecular Formula: C41H35Cl4N13O7
• Molecular Weight: 963.63 g/mol
• Exact Mass: 961.15
• IUPAC Name: 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)CC34CC(C#N)(C3)C4)c(Cl)n2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)c(Cl)n2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C24H21Cl2N7O3.C17H14Cl2N6O4/c1-13(14-4-3-7-28-19(14)25)36-22(35)30-21-18(31-32-33(21)2)16-6-5-15(20(26)29-16)17(34)8-23-9-24(10-23,11-23)12-27;1-8(9-4-3-7-20-13(9)18)29-17(28)22-15-12(23-24-25(15)2)11-6-5-10(16(26)27)14(19)21-11/h3-7,13H,8-11H2,1-2H3,(H,30,35);3-8H,1-2H3,(H,22,28)(H,26,27)/t13-,23?,24?;8-/m11/s1
• InChIKey: KUIWQAZEOJRGRC-UQZKIOQBSA-N
• XLogP: 8.74
• TPSA: 267.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.63
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 167609179) is 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)CC34CC(C#N)(C3)C4)c(Cl)n2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)c(Cl)n2)nnn1C)c1cccnc1Cl.

What is the InChIKey of 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is KUIWQAZEOJRGRC-UQZKIOQBSA-N. The full InChI is InChI=1S/C24H21Cl2N7O3.C17H14Cl2N6O4/c1-13(14-4-3-7-28-19(14)25)36-22(35)30-21-18(31-32-33(21)2)16-6-5-15(20(26)29-16)17(34)8-23-9-24(10-23,11-23)12-27;1-8(9-4-3-7-20-13(9)18)29-17(28)22-15-12(23-24-25(15)2)11-6-5-10(16(26)27)14(19)21-11/h3-7,13H,8-11H2,1-2H3,(H,30,35);3-8H,1-2H3,(H,22,28)(H,26,27)/t13-,23?,24?;8-/m11/s1.

What are the key properties of 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 963.63 g/mol, XLogP of 8.74, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 167609179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).