4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide

C25H29ClN8O2 — CID 172601962

About 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide

4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide (PubChem CID 172601962) has the molecular formula C25H29ClN8O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide
• PubChem CID: 172601962
• Molecular Formula: C25H29ClN8O2
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.21
• IUPAC Name: 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide
• SMILES: CC(CCO)Cc1nc2cnc(-c3ncn[nH]3)cc2n1[C@@H]1CCC[C@H](NC(=O)c2cc(Cl)ccn2)C1
• InChI: InChI=1S/C25H29ClN8O2/c1-15(6-8-35)9-23-32-21-13-28-19(24-29-14-30-33-24)12-22(21)34(23)18-4-2-3-17(11-18)31-25(36)20-10-16(26)5-7-27-20/h5,7,10,12-15,17-18,35H,2-4,6,8-9,11H2,1H3,(H,31,36)(H,29,30,33)/t15?,17-,18+/m0/s1
• InChIKey: BLMUQYXKFXLENI-XSRYCBBQSA-N
• XLogP: 3.74
• TPSA: 134.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide?

The IUPAC name of 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide (CID 172601962) is 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide?

The canonical SMILES for 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide is CC(CCO)Cc1nc2cnc(-c3ncn[nH]3)cc2n1[C@@H]1CCC[C@H](NC(=O)c2cc(Cl)ccn2)C1.

What is the InChIKey of 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide?

The InChIKey is BLMUQYXKFXLENI-XSRYCBBQSA-N. The full InChI is InChI=1S/C25H29ClN8O2/c1-15(6-8-35)9-23-32-21-13-28-19(24-29-14-30-33-24)12-22(21)34(23)18-4-2-3-17(11-18)31-25(36)20-10-16(26)5-7-27-20/h5,7,10,12-15,17-18,35H,2-4,6,8-9,11H2,1H3,(H,31,36)(H,29,30,33)/t15?,17-,18+/m0/s1.

What are the key properties of 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide?

4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1S,3R)-3-[2-(4-hydroxy-2-methylbutyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 172601962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).