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

C38H45F3N6O4 — CID 153362254

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

3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]piperidin-1-yl]propanoic acid (PubChem CID 153362254) has the molecular formula C38H45F3N6O4 and a molecular weight of 706.81 g/mol. Its IUPAC name is 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]piperidin-1-yl]propanoic acid
• PubChem CID: 153362254
• Molecular Formula: C38H45F3N6O4
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.35
• IUPAC Name: 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]piperidin-1-yl]propanoic acid
• SMILES: COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4ccc(OC5CCN(CCC(=O)O)CC5)cc4)[nH]c23)CCCC1
• InChI: InChI=1S/C38H45F3N6O4/c1-46(22-37(23-50-2)14-3-4-15-37)31-20-30(26-19-29(38(39,40)41)33(42-21-26)24-5-6-24)43-36-34(31)44-35(45-36)25-7-9-27(10-8-25)51-28-11-16-47(17-12-28)18-13-32(48)49/h7-10,19-21,24,28H,3-6,11-18,22-23H2,1-2H3,(H,48,49)(H,43,44,45)
• InChIKey: LIQJCMCVASHURE-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 116.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]piperidin-1-yl]propanoic acid (CID 153362254) is 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]piperidin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]piperidin-1-yl]propanoic acid is COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4ccc(OC5CCN(CCC(=O)O)CC5)cc4)[nH]c23)CCCC1.

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

The InChIKey is LIQJCMCVASHURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N6O4/c1-46(22-37(23-50-2)14-3-4-15-37)31-20-30(26-19-29(38(39,40)41)33(42-21-26)24-5-6-24)43-36-34(31)44-35(45-36)25-7-9-27(10-8-25)51-28-11-16-47(17-12-28)18-13-32(48)49/h7-10,19-21,24,28H,3-6,11-18,22-23H2,1-2H3,(H,48,49)(H,43,44,45).

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

3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]piperidin-1-yl]propanoic acid has a molecular weight of 706.81 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 153362254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).