ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate

C36H44F3N7O4 — CID 169275432

IUPACethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(-c3nc4nc(-c5cc(OCC)cc(C(F)(F)F)c5)cc(N(C)CC5(COC)CCCC5)c4[nH]3)cn2)CC1
InChIInChI=1S/C36H44F3N7O4/c1-5-49-26-16-24(15-25(17-26)36(37,38)39)27-18-29(45(3)21-35(22-48-4)11-7-8-12-35)31-33(42-27)44-32(43-31)28-19-41-30(20-40-28)46-13-9-23(10-14-46)34(47)50-6-2/h15-20,23H,5-14,21-22H2,1-4H3,(H,42,43,44)
InChIKeyVILABWCKWUVYRT-UHFFFAOYSA-N
MW695.79 g/mol
LogP6.92
Rot. Bonds12

About ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 169275432) has the molecular formula C36H44F3N7O4 and a molecular weight of 695.79 g/mol. Its IUPAC name is ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID169275432
Molecular FormulaC36H44F3N7O4
Molecular Weight695.79 g/mol
Exact Mass695.34
IUPAC Nameethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(-c3nc4nc(-c5cc(OCC)cc(C(F)(F)F)c5)cc(N(C)CC5(COC)CCCC5)c4[nH]3)cn2)CC1
InChIInChI=1S/C36H44F3N7O4/c1-5-49-26-16-24(15-25(17-26)36(37,38)39)27-18-29(45(3)21-35(22-48-4)11-7-8-12-35)31-33(42-27)44-32(43-31)28-19-41-30(20-40-28)46-13-9-23(10-14-46)34(47)50-6-2/h15-20,23H,5-14,21-22H2,1-4H3,(H,42,43,44)
InChIKeyVILABWCKWUVYRT-UHFFFAOYSA-N
XLogP6.92
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.79
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate (CID 169275432) is ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(-c3nc4nc(-c5cc(OCC)cc(C(F)(F)F)c5)cc(N(C)CC5(COC)CCCC5)c4[nH]3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is VILABWCKWUVYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N7O4/c1-5-49-26-16-24(15-25(17-26)36(37,38)39)27-18-29(45(3)21-35(22-48-4)11-7-8-12-35)31-33(42-27)44-32(43-31)28-19-41-30(20-40-28)46-13-9-23(10-14-46)34(47)50-6-2/h15-20,23H,5-14,21-22H2,1-4H3,(H,42,43,44).
What are the key properties of ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 695.79 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 169275432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).