1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid

C31H37F3N8O4 — CID 151012960

About 1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 151012960) has the molecular formula C31H37F3N8O4 and a molecular weight of 642.68 g/mol. Its IUPAC name is 1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 151012960
• Molecular Formula: C31H37F3N8O4
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.29
• IUPAC Name: 1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CCOc1ncc(-c2cc(N(C)CC(C)(C)COC)c3[nH]c(-c4cnc(N5CCC(C(=O)O)CC5)cn4)nc3n2)cc1C(F)(F)F
• InChI: InChI=1S/C31H37F3N8O4/c1-6-46-28-20(31(32,33)34)11-19(13-37-28)21-12-23(41(4)16-30(2,3)17-45-5)25-27(38-21)40-26(39-25)22-14-36-24(15-35-22)42-9-7-18(8-10-42)29(43)44/h11-15,18H,6-10,16-17H2,1-5H3,(H,43,44)(H,38,39,40)
• InChIKey: LWMCBUIPOFHVBL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 142.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 151012960) is 1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-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-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is CCOc1ncc(-c2cc(N(C)CC(C)(C)COC)c3[nH]c(-c4cnc(N5CCC(C(=O)O)CC5)cn4)nc3n2)cc1C(F)(F)F.

What is the InChIKey of 1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is LWMCBUIPOFHVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8O4/c1-6-46-28-20(31(32,33)34)11-19(13-37-28)21-12-23(41(4)16-30(2,3)17-45-5)25-27(38-21)40-26(39-25)22-14-36-24(15-35-22)42-9-7-18(8-10-42)29(43)44/h11-15,18H,6-10,16-17H2,1-5H3,(H,43,44)(H,38,39,40).

What are the key properties of 1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 642.68 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 151012960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).