4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane

C26H31ClF3N5O2 — CID 158471224

About 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane

4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane (PubChem CID 158471224) has the molecular formula C26H31ClF3N5O2 and a molecular weight of 538.01 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane.

Molecular Properties

• Compound Name: 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane
• PubChem CID: 158471224
• Molecular Formula: C26H31ClF3N5O2
• Molecular Weight: 538.01 g/mol
• Exact Mass: 537.21
• IUPAC Name: 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane
• SMILES: C.CC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3cc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C25H27ClF3N5O2.CH4/c1-14-4-6-15(7-5-14)13-34-22-18(32-24(34)33-8-2-3-20(33)25(27,28)29)10-19(23(35)36)31-21(22)16-9-17(26)12-30-11-16;/h9-12,14-15,20H,2-8,13H2,1H3,(H,35,36);1H4/t14?,15?,20-;/m0./s1
• InChIKey: HGJIVQILLVGBMS-ABHMVNFTSA-N
• XLogP: 6.84
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.01
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane?

The IUPAC name of 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane (CID 158471224) is 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane.

What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane?

The canonical SMILES for 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane is C.CC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3cc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane?

The InChIKey is HGJIVQILLVGBMS-ABHMVNFTSA-N. The full InChI is InChI=1S/C25H27ClF3N5O2.CH4/c1-14-4-6-15(7-5-14)13-34-22-18(32-24(34)33-8-2-3-20(33)25(27,28)29)10-19(23(35)36)31-21(22)16-9-17(26)12-30-11-16;/h9-12,14-15,20H,2-8,13H2,1H3,(H,35,36);1H4/t14?,15?,20-;/m0./s1.

What are the key properties of 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane?

4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane has a molecular weight of 538.01 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane is sourced from PubChem (CID 158471224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).