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

C34H39F4N7O4 — CID 156631810

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

methyl 2-[1-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]oxyacetate (PubChem CID 156631810) has the molecular formula C34H39F4N7O4 and a molecular weight of 685.72 g/mol. Its IUPAC name is methyl 2-[1-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[1-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]oxyacetate
• PubChem CID: 156631810
• Molecular Formula: C34H39F4N7O4
• Molecular Weight: 685.72 g/mol
• Exact Mass: 685.30
• IUPAC Name: methyl 2-[1-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]oxyacetate
• SMILES: COCC1(CN(C)c2cc(-c3ccc(F)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(OCC(=O)OC)CC5)cn4)[nH]c23)CCCC1
• InChI: InChI=1S/C34H39F4N7O4/c1-44(19-33(20-47-2)10-4-5-11-33)27-15-25(21-6-7-24(35)23(14-21)34(36,37)38)41-32-30(27)42-31(43-32)26-16-40-28(17-39-26)45-12-8-22(9-13-45)49-18-29(46)48-3/h6-7,14-17,22H,4-5,8-13,18-20H2,1-3H3,(H,41,42,43)
• InChIKey: GNUNCRMABQOHSA-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 118.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.72
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[1-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]oxyacetate (CID 156631810) is methyl 2-[1-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]oxyacetate.

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

The canonical SMILES for methyl 2-[1-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]oxyacetate is COCC1(CN(C)c2cc(-c3ccc(F)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(OCC(=O)OC)CC5)cn4)[nH]c23)CCCC1.

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

The InChIKey is GNUNCRMABQOHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F4N7O4/c1-44(19-33(20-47-2)10-4-5-11-33)27-15-25(21-6-7-24(35)23(14-21)34(36,37)38)41-32-30(27)42-31(43-32)26-16-40-28(17-39-26)45-12-8-22(9-13-45)49-18-29(46)48-3/h6-7,14-17,22H,4-5,8-13,18-20H2,1-3H3,(H,41,42,43).

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

methyl 2-[1-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]oxyacetate has a molecular weight of 685.72 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[5-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 156631810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).