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

C34H37F3N6O4 — CID 164900687

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

3-[6-[[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid (PubChem CID 164900687) has the molecular formula C34H37F3N6O4 and a molecular weight of 650.70 g/mol. Its IUPAC name is 3-[6-[[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid
• PubChem CID: 164900687
• Molecular Formula: C34H37F3N6O4
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.28
• IUPAC Name: 3-[6-[[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid
• SMILES: COCC1(CN(C)c2cc(-c3ccc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCC(=O)O)cn4)[nH]c23)CCCC1
• InChI: InChI=1S/C34H37F3N6O4/c1-43(18-33(19-47-2)13-3-4-14-33)27-16-26(22-9-10-23(21-7-8-21)24(15-22)34(35,36)37)39-30-29(27)40-32(41-30)42-31(46)25-11-5-20(17-38-25)6-12-28(44)45/h5,9-11,15-17,21H,3-4,6-8,12-14,18-19H2,1-2H3,(H,44,45)(H2,39,40,41,42,46)
• InChIKey: UDUWZSIJCGRCSP-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid (CID 164900687) is 3-[6-[[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid.

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

The canonical SMILES for 3-[6-[[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid is COCC1(CN(C)c2cc(-c3ccc(C4CC4)c(C(F)(F)F)c3)nc3nc(NC(=O)c4ccc(CCC(=O)O)cn4)[nH]c23)CCCC1.

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

The InChIKey is UDUWZSIJCGRCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O4/c1-43(18-33(19-47-2)13-3-4-14-33)27-16-26(22-9-10-23(21-7-8-21)24(15-22)34(35,36)37)39-30-29(27)40-32(41-30)42-31(46)25-11-5-20(17-38-25)6-12-28(44)45/h5,9-11,15-17,21H,3-4,6-8,12-14,18-19H2,1-2H3,(H,44,45)(H2,39,40,41,42,46).

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

3-[6-[[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid has a molecular weight of 650.70 g/mol, XLogP of 6.83, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[5-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamoyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 164900687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).