1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid

C35H40F3N7O3 — CID 150609684

IUPAC1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3ccc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)O)CC5)cn4)[nH]c23)CCCC1
InChIInChI=1S/C35H40F3N7O3/c1-44(19-34(20-48-2)11-3-4-12-34)28-16-26(23-7-8-24(21-5-6-21)25(15-23)35(36,37)38)41-32-30(28)42-31(43-32)27-17-40-29(18-39-27)45-13-9-22(10-14-45)33(46)47/h7-8,15-18,21-22H,3-6,9-14,19-20H2,1-2H3,(H,46,47)(H,41,42,43)
InChIKeyITPPWWVLEOYDGA-UHFFFAOYSA-N
MW663.75 g/mol
LogP6.92
Rot. Bonds10

About 1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 150609684) has the molecular formula C35H40F3N7O3 and a molecular weight of 663.75 g/mol. Its IUPAC name is 1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID150609684
Molecular FormulaC35H40F3N7O3
Molecular Weight663.75 g/mol
Exact Mass663.31
IUPAC Name1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3ccc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)O)CC5)cn4)[nH]c23)CCCC1
InChIInChI=1S/C35H40F3N7O3/c1-44(19-34(20-48-2)11-3-4-12-34)28-16-26(23-7-8-24(21-5-6-21)25(15-23)35(36,37)38)41-32-30(28)42-31(43-32)27-17-40-29(18-39-27)45-13-9-22(10-14-45)33(46)47/h7-8,15-18,21-22H,3-6,9-14,19-20H2,1-2H3,(H,46,47)(H,41,42,43)
InChIKeyITPPWWVLEOYDGA-UHFFFAOYSA-N
XLogP6.92
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.75
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 150609684) is 1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is COCC1(CN(C)c2cc(-c3ccc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)O)CC5)cn4)[nH]c23)CCCC1.
What is the InChIKey of 1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is ITPPWWVLEOYDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N7O3/c1-44(19-34(20-48-2)11-3-4-12-34)28-16-26(23-7-8-24(21-5-6-21)25(15-23)35(36,37)38)41-32-30(28)42-31(43-32)27-17-40-29(18-39-27)45-13-9-22(10-14-45)33(46)47/h7-8,15-18,21-22H,3-6,9-14,19-20H2,1-2H3,(H,46,47)(H,41,42,43).
What are the key properties of 1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 663.75 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 150609684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).