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

C42H41Cl2FN12O7 — CID 167550826

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

6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 167550826) has the molecular formula C42H41Cl2FN12O7 and a molecular weight of 915.77 g/mol. Its IUPAC name is 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 167550826
• Molecular Formula: C42H41Cl2FN12O7
• Molecular Weight: 915.77 g/mol
• Exact Mass: 914.26
• IUPAC Name: 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)CC12CC(F)(C1)C2.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)O
• InChI: InChI=1S/C24H24ClFN6O3.C18H17ClN6O4/c1-13-15(18(33)9-23-10-24(26,11-23)12-23)6-7-17(28-13)19-21(32(3)31-30-19)29-22(34)35-14(2)16-5-4-8-27-20(16)25;1-9-11(17(26)27)6-7-13(21-9)14-16(25(3)24-23-14)22-18(28)29-10(2)12-5-4-8-20-15(12)19/h4-8,14H,9-12H2,1-3H3,(H,29,34);4-8,10H,1-3H3,(H,22,28)(H,26,27)/t14-,23?,24?;10-/m11/s1
• InChIKey: CJLDIYDDWVDANU-MLPCDPOJSA-N
• XLogP: 8.25
• TPSA: 244.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.77
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 167550826) is 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

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

The canonical SMILES for 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)CC12CC(F)(C1)C2.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1C(=O)O.

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

The InChIKey is CJLDIYDDWVDANU-MLPCDPOJSA-N. The full InChI is InChI=1S/C24H24ClFN6O3.C18H17ClN6O4/c1-13-15(18(33)9-23-10-24(26,11-23)12-23)6-7-17(28-13)19-21(32(3)31-30-19)29-22(34)35-14(2)16-5-4-8-27-20(16)25;1-9-11(17(26)27)6-7-13(21-9)14-16(25(3)24-23-14)22-18(28)29-10(2)12-5-4-8-20-15(12)19/h4-8,14H,9-12H2,1-3H3,(H,29,34);4-8,10H,1-3H3,(H,22,28)(H,26,27)/t14-,23?,24?;10-/m11/s1.

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

6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 915.77 g/mol, XLogP of 8.25, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 167550826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).