2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid

C32H36F4N8O3 — CID 153362211

About 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid

2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid (PubChem CID 153362211) has the molecular formula C32H36F4N8O3 and a molecular weight of 656.69 g/mol. Its IUPAC name is 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid
• PubChem CID: 153362211
• Molecular Formula: C32H36F4N8O3
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.28
• IUPAC Name: 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid
• SMILES: COCC1(CN(C)c2cc(-c3cc(F)cc(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(NCC(=O)O)CC5)cn4)[nH]c23)CCC1
• InChI: InChI=1S/C32H36F4N8O3/c1-43(17-31(18-47-2)6-3-7-31)25-13-23(19-10-20(32(34,35)36)12-21(33)11-19)40-30-28(25)41-29(42-30)24-14-39-26(15-38-24)44-8-4-22(5-9-44)37-16-27(45)46/h10-15,22,37H,3-9,16-18H2,1-2H3,(H,45,46)(H,40,41,42)
• InChIKey: AHIJRXMBLULXAV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 132.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid?

The IUPAC name of 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid (CID 153362211) is 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid?

The canonical SMILES for 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid is COCC1(CN(C)c2cc(-c3cc(F)cc(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(NCC(=O)O)CC5)cn4)[nH]c23)CCC1.

What is the InChIKey of 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid?

The InChIKey is AHIJRXMBLULXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N8O3/c1-43(17-31(18-47-2)6-3-7-31)25-13-23(19-10-20(32(34,35)36)12-21(33)11-19)40-30-28(25)41-29(42-30)24-14-39-26(15-38-24)44-8-4-22(5-9-44)37-16-27(45)46/h10-15,22,37H,3-9,16-18H2,1-2H3,(H,45,46)(H,40,41,42).

What are the key properties of 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid?

2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid has a molecular weight of 656.69 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 153362211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).