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

C35H40F3N7O4 — CID 156739363

IUPAC4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCCC(=O)O)cn4)[nH]c23)CCCCC1
InChIInChI=1S/C35H40F3N7O4/c1-45(19-34(20-49-2)13-4-3-5-14-34)27-16-26(23-15-24(35(36,37)38)29(40-18-23)22-10-11-22)41-31-30(27)42-33(43-31)44-32(48)25-12-9-21(17-39-25)7-6-8-28(46)47/h9,12,15-18,22H,3-8,10-11,13-14,19-20H2,1-2H3,(H,46,47)(H2,41,42,43,44,48)
InChIKeyWFIKEDMVKFOYNB-UHFFFAOYSA-N
MW679.74 g/mol
LogP7.00
Rot. Bonds13

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

4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid (PubChem CID 156739363) has the molecular formula C35H40F3N7O4 and a molecular weight of 679.74 g/mol. Its IUPAC name is 4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
PubChem CID156739363
Molecular FormulaC35H40F3N7O4
Molecular Weight679.74 g/mol
Exact Mass679.31
IUPAC Name4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCCC(=O)O)cn4)[nH]c23)CCCCC1
InChIInChI=1S/C35H40F3N7O4/c1-45(19-34(20-49-2)13-4-3-5-14-34)27-16-26(23-15-24(35(36,37)38)29(40-18-23)22-10-11-22)41-31-30(27)42-33(43-31)44-32(48)25-12-9-21(17-39-25)7-6-8-28(46)47/h9,12,15-18,22H,3-8,10-11,13-14,19-20H2,1-2H3,(H,46,47)(H2,41,42,43,44,48)
InChIKeyWFIKEDMVKFOYNB-UHFFFAOYSA-N
XLogP7.00
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.74
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?
The IUPAC name of 4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid (CID 156739363) is 4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?
The canonical SMILES for 4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid is COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCCC(=O)O)cn4)[nH]c23)CCCCC1.
What is the InChIKey of 4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?
The InChIKey is WFIKEDMVKFOYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N7O4/c1-45(19-34(20-49-2)13-4-3-5-14-34)27-16-26(23-15-24(35(36,37)38)29(40-18-23)22-10-11-22)41-31-30(27)42-33(43-31)44-32(48)25-12-9-21(17-39-25)7-6-8-28(46)47/h9,12,15-18,22H,3-8,10-11,13-14,19-20H2,1-2H3,(H,46,47)(H2,41,42,43,44,48).
What are the key properties of 4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?
4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid has a molecular weight of 679.74 g/mol, XLogP of 7.00, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid is sourced from PubChem (CID 156739363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).