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

C34H40F3N7O5 — CID 164900555

IUPAC4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
SMILESCCOCC1(CN(C)c2cc(-c3cc(OCC)nc(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCCC(=O)O)cn4)[nH]c23)CCCC1
InChIInChI=1S/C34H40F3N7O5/c1-4-48-20-33(13-6-7-14-33)19-44(3)25-17-24(22-15-26(34(35,36)37)40-27(16-22)49-5-2)39-30-29(25)41-32(42-30)43-31(47)23-12-11-21(18-38-23)9-8-10-28(45)46/h11-12,15-18H,4-10,13-14,19-20H2,1-3H3,(H,45,46)(H2,39,41,42,43,47)
InChIKeyHQMXZTKTQAGBMP-UHFFFAOYSA-N
MW683.73 g/mol
LogP6.53
Rot. Bonds15

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

4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid (PubChem CID 164900555) has the molecular formula C34H40F3N7O5 and a molecular weight of 683.73 g/mol. Its IUPAC name is 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
PubChem CID164900555
Molecular FormulaC34H40F3N7O5
Molecular Weight683.73 g/mol
Exact Mass683.30
IUPAC Name4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
SMILESCCOCC1(CN(C)c2cc(-c3cc(OCC)nc(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCCC(=O)O)cn4)[nH]c23)CCCC1
InChIInChI=1S/C34H40F3N7O5/c1-4-48-20-33(13-6-7-14-33)19-44(3)25-17-24(22-15-26(34(35,36)37)40-27(16-22)49-5-2)39-30-29(25)41-32(42-30)43-31(47)23-12-11-21(18-38-23)9-8-10-28(45)46/h11-12,15-18H,4-10,13-14,19-20H2,1-3H3,(H,45,46)(H2,39,41,42,43,47)
InChIKeyHQMXZTKTQAGBMP-UHFFFAOYSA-N
XLogP6.53
TPSA155.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
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-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-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-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?
The IUPAC name of 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid (CID 164900555) is 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?
The canonical SMILES for 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid is CCOCC1(CN(C)c2cc(-c3cc(OCC)nc(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCCC(=O)O)cn4)[nH]c23)CCCC1.
What is the InChIKey of 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?
The InChIKey is HQMXZTKTQAGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O5/c1-4-48-20-33(13-6-7-14-33)19-44(3)25-17-24(22-15-26(34(35,36)37)40-27(16-22)49-5-2)39-30-29(25)41-32(42-30)43-31(47)23-12-11-21(18-38-23)9-8-10-28(45)46/h11-12,15-18H,4-10,13-14,19-20H2,1-3H3,(H,45,46)(H2,39,41,42,43,47).
What are the key properties of 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?
4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-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, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-5-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid is sourced from PubChem (CID 164900555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).