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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane
SMILESC.CC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3cc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=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
InChIKeyHGJIVQILLVGBMS-ABHMVNFTSA-N
MW538.01 g/mol
LogP6.84
Rot. Bonds5

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 Name4-(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 CID158471224
Molecular FormulaC26H31ClF3N5O2
Molecular Weight538.01 g/mol
Exact Mass537.21
IUPAC Name4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid;methane
SMILESC.CC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3cc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=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
InChIKeyHGJIVQILLVGBMS-ABHMVNFTSA-N
XLogP6.84
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.01
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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).

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