5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one

C27H32ClFN8O — CID 136624396

About 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one

5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 136624396) has the molecular formula C27H32ClFN8O and a molecular weight of 539.06 g/mol. Its IUPAC name is 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one
• PubChem CID: 136624396
• Molecular Formula: C27H32ClFN8O
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.24
• IUPAC Name: 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one
• SMILES: CC1CCC(Cn2c(N3CCC[C@H]3CF)nc3cc(-c4nn(C)c(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C27H32ClFN8O/c1-16-5-7-17(8-6-16)15-37-24-21(32-26(37)36-9-3-4-20(36)12-29)11-22(25-33-27(38)35(2)34-25)31-23(24)18-10-19(28)14-30-13-18/h10-11,13-14,16-17,20H,3-9,12,15H2,1-2H3,(H,33,34,38)/t16?,17?,20-/m0/s1
• InChIKey: SBGYEFPPMMJYBQ-UHYCVJNDSA-N
• XLogP: 5.00
• TPSA: 97.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one?

The IUPAC name of 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one (CID 136624396) is 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one.

What is the SMILES notation for 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one?

The canonical SMILES for 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one is CC1CCC(Cn2c(N3CCC[C@H]3CF)nc3cc(-c4nn(C)c(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one?

The InChIKey is SBGYEFPPMMJYBQ-UHYCVJNDSA-N. The full InChI is InChI=1S/C27H32ClFN8O/c1-16-5-7-17(8-6-16)15-37-24-21(32-26(37)36-9-3-4-20(36)12-29)11-22(25-33-27(38)35(2)34-25)31-23(24)18-10-19(28)14-30-13-18/h10-11,13-14,16-17,20H,3-9,12,15H2,1-2H3,(H,33,34,38)/t16?,17?,20-/m0/s1.

What are the key properties of 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one?

5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 539.06 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136624396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).