ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate

C38H47F3N8O4 — CID 156631821

About ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate

ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate (PubChem CID 156631821) has the molecular formula C38H47F3N8O4 and a molecular weight of 736.84 g/mol. Its IUPAC name is ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate
• PubChem CID: 156631821
• Molecular Formula: C38H47F3N8O4
• Molecular Weight: 736.84 g/mol
• Exact Mass: 736.37
• IUPAC Name: ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate
• SMILES: CCOC(=O)COC1(C)CCN(c2cnc(-c3nc4nc(-c5cc(C6CC6)nc(C(F)(F)F)c5)cc(N(C)CC5(COC)CCCC5)c4[nH]3)cn2)CC1
• InChI: InChI=1S/C38H47F3N8O4/c1-5-52-32(50)21-53-36(2)12-14-49(15-13-36)31-20-42-28(19-43-31)34-46-33-29(48(3)22-37(23-51-4)10-6-7-11-37)18-27(45-35(33)47-34)25-16-26(24-8-9-24)44-30(17-25)38(39,40)41/h16-20,24H,5-15,21-23H2,1-4H3,(H,45,46,47)
• InChIKey: GLPYUIWKRSATDB-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 131.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.84
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate?

The IUPAC name of ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate (CID 156631821) is ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate.

What is the SMILES notation for ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate?

The canonical SMILES for ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate is CCOC(=O)COC1(C)CCN(c2cnc(-c3nc4nc(-c5cc(C6CC6)nc(C(F)(F)F)c5)cc(N(C)CC5(COC)CCCC5)c4[nH]3)cn2)CC1.

What is the InChIKey of ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate?

The InChIKey is GLPYUIWKRSATDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N8O4/c1-5-52-32(50)21-53-36(2)12-14-49(15-13-36)31-20-42-28(19-43-31)34-46-33-29(48(3)22-37(23-51-4)10-6-7-11-37)18-27(45-35(33)47-34)25-16-26(24-8-9-24)44-30(17-25)38(39,40)41/h16-20,24H,5-15,21-23H2,1-4H3,(H,45,46,47).

What are the key properties of ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate?

ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate has a molecular weight of 736.84 g/mol, XLogP of 6.95, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]oxyacetate is sourced from PubChem (CID 156631821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).