1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid

C34H40F3N7O4 — CID 150938661

About 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 150938661) has the molecular formula C34H40F3N7O4 and a molecular weight of 667.73 g/mol. Its IUPAC name is 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 150938661
• Molecular Formula: C34H40F3N7O4
• Molecular Weight: 667.73 g/mol
• Exact Mass: 667.31
• IUPAC Name: 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CCOc1cc(-c2cc(N(C)CC3(COC)CCCC3)c3[nH]c(-c4cnc(N5CCC(C(=O)O)CC5)cn4)nc3n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H40F3N7O4/c1-4-48-24-14-22(13-23(15-24)34(35,36)37)25-16-27(43(2)19-33(20-47-3)9-5-6-10-33)29-31(40-25)42-30(41-29)26-17-39-28(18-38-26)44-11-7-21(8-12-44)32(45)46/h13-18,21H,4-12,19-20H2,1-3H3,(H,45,46)(H,40,41,42)
• InChIKey: LHOPKJWDEUNDJS-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 129.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.73
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 150938661) is 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is CCOc1cc(-c2cc(N(C)CC3(COC)CCCC3)c3[nH]c(-c4cnc(N5CCC(C(=O)O)CC5)cn4)nc3n2)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is LHOPKJWDEUNDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O4/c1-4-48-24-14-22(13-23(15-24)34(35,36)37)25-16-27(43(2)19-33(20-47-3)9-5-6-10-33)29-31(40-25)42-30(41-29)26-17-39-28(18-38-26)44-11-7-21(8-12-44)32(45)46/h13-18,21H,4-12,19-20H2,1-3H3,(H,45,46)(H,40,41,42).

What are the key properties of 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 667.73 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 150938661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).