ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate

C40H51F3N8O4 — CID 169275445

IUPACethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(c2cnc(-c3nc4nc(-c5cc(C6CC6)nc(C(F)(F)F)c5)cc(N(C)CC5(COC)CCCCC5)c4[nH]3)cn2)CC1(C)C
InChIInChI=1S/C40H51F3N8O4/c1-6-54-34(52)21-55-32-12-15-51(22-38(32,2)3)33-20-44-29(19-45-33)36-48-35-30(50(4)23-39(24-53-5)13-8-7-9-14-39)18-28(47-37(35)49-36)26-16-27(25-10-11-25)46-31(17-26)40(41,42)43/h16-20,25,32H,6-15,21-24H2,1-5H3,(H,47,48,49)
InChIKeyQCDLACAEOIQZOX-UHFFFAOYSA-N
MW764.89 g/mol
LogP7.59
Rot. Bonds13

About ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate

ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate (PubChem CID 169275445) has the molecular formula C40H51F3N8O4 and a molecular weight of 764.89 g/mol. Its IUPAC name is ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate
PubChem CID169275445
Molecular FormulaC40H51F3N8O4
Molecular Weight764.89 g/mol
Exact Mass764.40
IUPAC Nameethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(c2cnc(-c3nc4nc(-c5cc(C6CC6)nc(C(F)(F)F)c5)cc(N(C)CC5(COC)CCCCC5)c4[nH]3)cn2)CC1(C)C
InChIInChI=1S/C40H51F3N8O4/c1-6-54-34(52)21-55-32-12-15-51(22-38(32,2)3)33-20-44-29(19-45-33)36-48-35-30(50(4)23-39(24-53-5)13-8-7-9-14-39)18-28(47-37(35)49-36)26-16-27(25-10-11-25)46-31(17-26)40(41,42)43/h16-20,25,32H,6-15,21-24H2,1-5H3,(H,47,48,49)
InChIKeyQCDLACAEOIQZOX-UHFFFAOYSA-N
XLogP7.59
TPSA131.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.89
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate (CID 169275445) is ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate is CCOC(=O)COC1CCN(c2cnc(-c3nc4nc(-c5cc(C6CC6)nc(C(F)(F)F)c5)cc(N(C)CC5(COC)CCCCC5)c4[nH]3)cn2)CC1(C)C.
What is the InChIKey of ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate?
The InChIKey is QCDLACAEOIQZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F3N8O4/c1-6-54-34(52)21-55-32-12-15-51(22-38(32,2)3)33-20-44-29(19-45-33)36-48-35-30(50(4)23-39(24-53-5)13-8-7-9-14-39)18-28(47-37(35)49-36)26-16-27(25-10-11-25)46-31(17-26)40(41,42)43/h16-20,25,32H,6-15,21-24H2,1-5H3,(H,47,48,49).
What are the key properties of ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate?
ethyl 2-[1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate has a molecular weight of 764.89 g/mol, XLogP of 7.59, 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)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3,3-dimethylpiperidin-4-yl]oxyacetate is sourced from PubChem (CID 169275445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).