sodium 2-[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]acetate

C37H42F3N6NaO4 — CID 156631829

About sodium 2-[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]acetate

sodium 2-[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]acetate (PubChem CID 156631829) has the molecular formula C37H42F3N6NaO4 and a molecular weight of 714.77 g/mol. Its IUPAC name is sodium 2-[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]acetate.

Molecular Properties

• Compound Name: sodium 2-[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]acetate
• PubChem CID: 156631829
• Molecular Formula: C37H42F3N6NaO4
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.31
• IUPAC Name: sodium 2-[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]acetate
• SMILES: COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4ccc(OC5CCN(CC(=O)[O-])CC5)cc4)[nH]c23)CCCC1.[Na+]
• InChI: InChI=1S/C37H43F3N6O4.Na/c1-45(21-36(22-49-2)13-3-4-14-36)30-18-29(25-17-28(37(38,39)40)32(41-19-25)23-5-6-23)42-35-33(30)43-34(44-35)24-7-9-26(10-8-24)50-27-11-15-46(16-12-27)20-31(47)48;/h7-10,17-19,23,27H,3-6,11-16,20-22H2,1-2H3,(H,47,48)(H,42,43,44);/q;+1/p-1
• InChIKey: FGSGBLZEGLNVNC-UHFFFAOYSA-M
• XLogP: 2.82
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium 2-[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]acetate?

The IUPAC name of sodium 2-[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]acetate (CID 156631829) is sodium 2-[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]acetate.

What is the SMILES notation for sodium 2-[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]acetate?

The canonical SMILES for sodium 2-[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]acetate is COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4ccc(OC5CCN(CC(=O)[O-])CC5)cc4)[nH]c23)CCCC1.[Na+].

What is the InChIKey of sodium 2-[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]acetate?

The InChIKey is FGSGBLZEGLNVNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H43F3N6O4.Na/c1-45(21-36(22-49-2)13-3-4-14-36)30-18-29(25-17-28(37(38,39)40)32(41-19-25)23-5-6-23)42-35-33(30)43-34(44-35)24-7-9-26(10-8-24)50-27-11-15-46(16-12-27)20-31(47)48;/h7-10,17-19,23,27H,3-6,11-16,20-22H2,1-2H3,(H,47,48)(H,42,43,44);/q;+1/p-1.

What are the key properties of sodium 2-[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]acetate?

sodium 2-[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]acetate has a molecular weight of 714.77 g/mol, XLogP of 2.82, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[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]acetate is sourced from PubChem (CID 156631829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).