4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C28H30FN3O3 — CID 118561417

IUPAC4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CC(=O)N2CCc3c(-c4ccccc4)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C28H30FN3O3/c29-23-12-8-20(9-13-23)17-32-25-18-31(26(33)16-19-6-10-22(11-7-19)28(34)35)15-14-24(25)27(30-32)21-4-2-1-3-5-21/h1-5,8-9,12-13,19,22H,6-7,10-11,14-18H2,(H,34,35)
InChIKeyUQCAIEYKQFPAEB-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.90
Rot. Bonds6

About 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 118561417) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID118561417
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CC(=O)N2CCc3c(-c4ccccc4)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C28H30FN3O3/c29-23-12-8-20(9-13-23)17-32-25-18-31(26(33)16-19-6-10-22(11-7-19)28(34)35)15-14-24(25)27(30-32)21-4-2-1-3-5-21/h1-5,8-9,12-13,19,22H,6-7,10-11,14-18H2,(H,34,35)
InChIKeyUQCAIEYKQFPAEB-UHFFFAOYSA-N
XLogP4.90
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 118561417) is 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CC(=O)N2CCc3c(-c4ccccc4)nn(Cc4ccc(F)cc4)c3C2)CC1.
What is the InChIKey of 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is UQCAIEYKQFPAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c29-23-12-8-20(9-13-23)17-32-25-18-31(26(33)16-19-6-10-22(11-7-19)28(34)35)15-14-24(25)27(30-32)21-4-2-1-3-5-21/h1-5,8-9,12-13,19,22H,6-7,10-11,14-18H2,(H,34,35).
What are the key properties of 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 475.56 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118561417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).