ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate

C26H32F3N3O3 — CID 118570131

IUPACethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(CCc4ccccc4)c3C2)CC1
InChIInChI=1S/C26H32F3N3O3/c1-2-35-25(34)20-10-8-19(9-11-20)16-23(33)31-14-13-21-22(17-31)32(30-24(21)26(27,28)29)15-12-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3
InChIKeyFISQBACNGIFISQ-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.79
Rot. Bonds7

About ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate

ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate (PubChem CID 118570131) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate
PubChem CID118570131
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Nameethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(CCc4ccccc4)c3C2)CC1
InChIInChI=1S/C26H32F3N3O3/c1-2-35-25(34)20-10-8-19(9-11-20)16-23(33)31-14-13-21-22(17-31)32(30-24(21)26(27,28)29)15-12-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3
InChIKeyFISQBACNGIFISQ-UHFFFAOYSA-N
XLogP4.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate (CID 118570131) is ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(CCc4ccccc4)c3C2)CC1.
What is the InChIKey of ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate?
The InChIKey is FISQBACNGIFISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c1-2-35-25(34)20-10-8-19(9-11-20)16-23(33)31-14-13-21-22(17-31)32(30-24(21)26(27,28)29)15-12-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3.
What are the key properties of ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate?
ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118570131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).