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

C23H28FN3O4 — CID 118561426

IUPAC4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CC(=O)N2CCc3c(CO)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C23H28FN3O4/c24-18-7-3-16(4-8-18)12-27-21-13-26(10-9-19(21)20(14-28)25-27)22(29)11-15-1-5-17(6-2-15)23(30)31/h3-4,7-8,15,17,28H,1-2,5-6,9-14H2,(H,30,31)
InChIKeyPSHSZEJWDNVOPF-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.73
Rot. Bonds6

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

4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 118561426) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-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-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID118561426
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CC(=O)N2CCc3c(CO)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C23H28FN3O4/c24-18-7-3-16(4-8-18)12-27-21-13-26(10-9-19(21)20(14-28)25-27)22(29)11-15-1-5-17(6-2-15)23(30)31/h3-4,7-8,15,17,28H,1-2,5-6,9-14H2,(H,30,31)
InChIKeyPSHSZEJWDNVOPF-UHFFFAOYSA-N
XLogP2.73
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-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-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 118561426) is 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)nn(Cc4ccc(F)cc4)c3C2)CC1.
What is the InChIKey of 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is PSHSZEJWDNVOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c24-18-7-3-16(4-8-18)12-27-21-13-26(10-9-19(21)20(14-28)25-27)22(29)11-15-1-5-17(6-2-15)23(30)31/h3-4,7-8,15,17,28H,1-2,5-6,9-14H2,(H,30,31).
What are the key properties of 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 429.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118561426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).