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

C34H40F3N7O5 — CID 156739342

IUPAC4-[6-[[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
SMILESCCOc1ncc(-c2cc(N(C)CC3(COC)CCCCC3)c3[nH]c(NC(=O)c4ccc(CCCC(=O)O)cn4)nc3n2)cc1C(F)(F)F
InChIInChI=1S/C34H40F3N7O5/c1-4-49-31-23(34(35,36)37)15-22(18-39-31)25-16-26(44(2)19-33(20-48-3)13-6-5-7-14-33)28-29(40-25)42-32(41-28)43-30(47)24-12-11-21(17-38-24)9-8-10-27(45)46/h11-12,15-18H,4-10,13-14,19-20H2,1-3H3,(H,45,46)(H2,40,41,42,43,47)
InChIKeyJISYWYZAZDESQU-UHFFFAOYSA-N
MW683.73 g/mol
LogP6.53
Rot. Bonds14

About 4-[6-[[5-[6-ethoxy-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-ethoxy-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 156739342) has the molecular formula C34H40F3N7O5 and a molecular weight of 683.73 g/mol. Its IUPAC name is 4-[6-[[5-[6-ethoxy-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-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
PubChem CID156739342
Molecular FormulaC34H40F3N7O5
Molecular Weight683.73 g/mol
Exact Mass683.30
IUPAC Name4-[6-[[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
SMILESCCOc1ncc(-c2cc(N(C)CC3(COC)CCCCC3)c3[nH]c(NC(=O)c4ccc(CCCC(=O)O)cn4)nc3n2)cc1C(F)(F)F
InChIInChI=1S/C34H40F3N7O5/c1-4-49-31-23(34(35,36)37)15-22(18-39-31)25-16-26(44(2)19-33(20-48-3)13-6-5-7-14-33)28-29(40-25)42-32(41-28)43-30(47)24-12-11-21(17-38-24)9-8-10-27(45)46/h11-12,15-18H,4-10,13-14,19-20H2,1-3H3,(H,45,46)(H2,40,41,42,43,47)
InChIKeyJISYWYZAZDESQU-UHFFFAOYSA-N
XLogP6.53
TPSA155.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[6-[[5-[6-ethoxy-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-ethoxy-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-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid (CID 156739342) is 4-[6-[[5-[6-ethoxy-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-ethoxy-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-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid is CCOc1ncc(-c2cc(N(C)CC3(COC)CCCCC3)c3[nH]c(NC(=O)c4ccc(CCCC(=O)O)cn4)nc3n2)cc1C(F)(F)F.
What is the InChIKey of 4-[6-[[5-[6-ethoxy-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 JISYWYZAZDESQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O5/c1-4-49-31-23(34(35,36)37)15-22(18-39-31)25-16-26(44(2)19-33(20-48-3)13-6-5-7-14-33)28-29(40-25)42-32(41-28)43-30(47)24-12-11-21(17-38-24)9-8-10-27(45)46/h11-12,15-18H,4-10,13-14,19-20H2,1-3H3,(H,45,46)(H2,40,41,42,43,47).
What are the key properties of 4-[6-[[5-[6-ethoxy-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-ethoxy-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 683.73 g/mol, XLogP of 6.53, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-[6-ethoxy-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 156739342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).