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

C34H38F3N7O4 — CID 164900539

IUPAC3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid
SMILESCOCC1(CN(C)c2cc(-c3cc(C4CC4)nc(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCC(=O)O)cn4)[nH]c23)CCCCC1
InChIInChI=1S/C34H38F3N7O4/c1-44(18-33(19-48-2)12-4-3-5-13-33)26-16-25(22-14-24(21-8-9-21)39-27(15-22)34(35,36)37)40-30-29(26)41-32(42-30)43-31(47)23-10-6-20(17-38-23)7-11-28(45)46/h6,10,14-17,21H,3-5,7-9,11-13,18-19H2,1-2H3,(H,45,46)(H2,40,41,42,43,47)
InChIKeyXJEAAKHBTIDATN-UHFFFAOYSA-N
MW665.72 g/mol
LogP6.61
Rot. Bonds12

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

3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid (PubChem CID 164900539) has the molecular formula C34H38F3N7O4 and a molecular weight of 665.72 g/mol. Its IUPAC name is 3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid
PubChem CID164900539
Molecular FormulaC34H38F3N7O4
Molecular Weight665.72 g/mol
Exact Mass665.29
IUPAC Name3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid
SMILESCOCC1(CN(C)c2cc(-c3cc(C4CC4)nc(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCC(=O)O)cn4)[nH]c23)CCCCC1
InChIInChI=1S/C34H38F3N7O4/c1-44(18-33(19-48-2)12-4-3-5-13-33)26-16-25(22-14-24(21-8-9-21)39-27(15-22)34(35,36)37)40-30-29(26)41-32(42-30)43-31(47)23-10-6-20(17-38-23)7-11-28(45)46/h6,10,14-17,21H,3-5,7-9,11-13,18-19H2,1-2H3,(H,45,46)(H2,40,41,42,43,47)
InChIKeyXJEAAKHBTIDATN-UHFFFAOYSA-N
XLogP6.61
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.72
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid (CID 164900539) is 3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid is COCC1(CN(C)c2cc(-c3cc(C4CC4)nc(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCC(=O)O)cn4)[nH]c23)CCCCC1.
What is the InChIKey of 3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid?
The InChIKey is XJEAAKHBTIDATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O4/c1-44(18-33(19-48-2)12-4-3-5-13-33)26-16-25(22-14-24(21-8-9-21)39-27(15-22)34(35,36)37)40-30-29(26)41-32(42-30)43-31(47)23-10-6-20(17-38-23)7-11-28(45)46/h6,10,14-17,21H,3-5,7-9,11-13,18-19H2,1-2H3,(H,45,46)(H2,40,41,42,43,47).
What are the key properties of 3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid?
3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid has a molecular weight of 665.72 g/mol, XLogP of 6.61, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 164900539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).