ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate

C25H28ClF4N3O3 — CID 118570147

IUPACethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1
InChIInChI=1S/C25H28ClF4N3O3/c1-2-36-24(35)16-5-3-15(4-6-16)11-22(34)32-10-9-19-21(14-32)33(31-23(19)25(28,29)30)13-17-7-8-18(26)12-20(17)27/h7-8,12,15-16H,2-6,9-11,13-14H2,1H3
InChIKeyOVIKZYCDLWITSG-UHFFFAOYSA-N
MW529.96 g/mol
LogP5.39
Rot. Bonds6

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

ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 118570147) has the molecular formula C25H28ClF4N3O3 and a molecular weight of 529.96 g/mol. Its IUPAC name is ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID118570147
Molecular FormulaC25H28ClF4N3O3
Molecular Weight529.96 g/mol
Exact Mass529.18
IUPAC Nameethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1
InChIInChI=1S/C25H28ClF4N3O3/c1-2-36-24(35)16-5-3-15(4-6-16)11-22(34)32-10-9-19-21(14-32)33(31-23(19)25(28,29)30)13-17-7-8-18(26)12-20(17)27/h7-8,12,15-16H,2-6,9-11,13-14H2,1H3
InChIKeyOVIKZYCDLWITSG-UHFFFAOYSA-N
XLogP5.39
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.96
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 118570147) is ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.
What is the InChIKey of ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is OVIKZYCDLWITSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF4N3O3/c1-2-36-24(35)16-5-3-15(4-6-16)11-22(34)32-10-9-19-21(14-32)33(31-23(19)25(28,29)30)13-17-7-8-18(26)12-20(17)27/h7-8,12,15-16H,2-6,9-11,13-14H2,1H3.
What are the key properties of ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 529.96 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118570147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).