6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid

C31H32F3N7O4 — CID 156739357

IUPAC6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(C(=O)O)cn4)[nH]c23)CCCC1
InChIInChI=1S/C31H32F3N7O4/c1-41(15-30(16-45-2)9-3-4-10-30)23-12-22(19-11-20(31(32,33)34)24(36-14-19)17-5-6-17)37-26-25(23)38-29(39-26)40-27(42)21-8-7-18(13-35-21)28(43)44/h7-8,11-14,17H,3-6,9-10,15-16H2,1-2H3,(H,43,44)(H2,37,38,39,40,42)
InChIKeyLMVNXHVMCXLTFD-UHFFFAOYSA-N
MW623.64 g/mol
LogP5.90
Rot. Bonds10

About 6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid

6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 156739357) has the molecular formula C31H32F3N7O4 and a molecular weight of 623.64 g/mol. Its IUPAC name is 6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID156739357
Molecular FormulaC31H32F3N7O4
Molecular Weight623.64 g/mol
Exact Mass623.25
IUPAC Name6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(C(=O)O)cn4)[nH]c23)CCCC1
InChIInChI=1S/C31H32F3N7O4/c1-41(15-30(16-45-2)9-3-4-10-30)23-12-22(19-11-20(31(32,33)34)24(36-14-19)17-5-6-17)37-26-25(23)38-29(39-26)40-27(42)21-8-7-18(13-35-21)28(43)44/h7-8,11-14,17H,3-6,9-10,15-16H2,1-2H3,(H,43,44)(H2,37,38,39,40,42)
InChIKeyLMVNXHVMCXLTFD-UHFFFAOYSA-N
XLogP5.90
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylate
CID 145972775
methyl 6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylate
CID 145976798
US10087188, Example 27
CID 121455844
6-[[2-(3,4-difluorophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylic acid
CID 145965086
6-[[2-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylic acid
CID 145965331
6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylic acid
CID 145977166
3-[6-({(2R)-3-methyl-1-oxo-1-[(2,2,2-trifluoroethyl)amino]butan-2-yl}amino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 54576472
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyridine-3-carboxylic acid
CID 68365762
6-[4-[2-[(4-cyclopropyl-2-fluorobenzoyl)amino]-3-(hydroxymethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylpyridine-3-carboxamide
CID 72202199
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid
CID 89406366
Methyl 11-[(3-fluorophenyl)methyl]-13-(3-piperidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 118474944
Methyl 13-[3-[3-aminopropyl(methyl)amino]propylamino]-11-[(3-fluorophenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 118475007

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid (CID 156739357) is 6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid is COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(C(=O)O)cn4)[nH]c23)CCCC1.
What is the InChIKey of 6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is LMVNXHVMCXLTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O4/c1-41(15-30(16-45-2)9-3-4-10-30)23-12-22(19-11-20(31(32,33)34)24(36-14-19)17-5-6-17)37-26-25(23)38-29(39-26)40-27(42)21-8-7-18(13-35-21)28(43)44/h7-8,11-14,17H,3-6,9-10,15-16H2,1-2H3,(H,43,44)(H2,37,38,39,40,42).
What are the key properties of 6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid?
6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 623.64 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 156739357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).