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

C34H38F3N7O4 — CID 164900706

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

4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid (PubChem CID 164900706) has the molecular formula C34H38F3N7O4 and a molecular weight of 665.72 g/mol. Its IUPAC name is 4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
• PubChem CID: 164900706
• Molecular Formula: C34H38F3N7O4
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.29
• IUPAC Name: 4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid
• SMILES: COCC1(CN(C)c2cc(-c3cc(C4CC4)nc(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCCC(=O)O)cn4)[nH]c23)CCCC1
• InChI: InChI=1S/C34H38F3N7O4/c1-44(18-33(19-48-2)12-3-4-13-33)26-16-25(22-14-24(21-9-10-21)39-27(15-22)34(35,36)37)40-30-29(26)41-32(42-30)43-31(47)23-11-8-20(17-38-23)6-5-7-28(45)46/h8,11,14-17,21H,3-7,9-10,12-13,18-19H2,1-2H3,(H,45,46)(H2,40,41,42,43,47)
• InChIKey: PEVTUURERFPAMK-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?

The IUPAC name of 4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid (CID 164900706) is 4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid.

What is the SMILES notation for 4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?

The canonical SMILES for 4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid is COCC1(CN(C)c2cc(-c3cc(C4CC4)nc(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCCC(=O)O)cn4)[nH]c23)CCCC1.

What is the InChIKey of 4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?

The InChIKey is PEVTUURERFPAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O4/c1-44(18-33(19-48-2)12-3-4-13-33)26-16-25(22-14-24(21-9-10-21)39-27(15-22)34(35,36)37)40-30-29(26)41-32(42-30)43-31(47)23-11-8-20(17-38-23)6-5-7-28(45)46/h8,11,14-17,21H,3-7,9-10,12-13,18-19H2,1-2H3,(H,45,46)(H2,40,41,42,43,47).

What are the key properties of 4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid?

4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid has a molecular weight of 665.72 g/mol, XLogP of 6.61, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]butanoic acid is sourced from PubChem (CID 164900706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).