1-ethyl-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

C25H32FN3O4 — CID 118561511

IUPAC1-ethyl-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
SMILESCCC1(C(=O)O)CCC(CC(=O)N2CCc3c(CO)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C25H32FN3O4/c1-2-25(24(32)33)10-7-17(8-11-25)13-23(31)28-12-9-20-21(16-30)27-29(22(20)15-28)14-18-3-5-19(26)6-4-18/h3-6,17,30H,2,7-16H2,1H3,(H,32,33)
InChIKeyPSLFYGLDMSHORB-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.51
Rot. Bonds7

About 1-ethyl-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

1-ethyl-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 118561511) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-ethyl-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 Name1-ethyl-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 CID118561511
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Name1-ethyl-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
SMILESCCC1(C(=O)O)CCC(CC(=O)N2CCc3c(CO)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C25H32FN3O4/c1-2-25(24(32)33)10-7-17(8-11-25)13-23(31)28-12-9-20-21(16-30)27-29(22(20)15-28)14-18-3-5-19(26)6-4-18/h3-6,17,30H,2,7-16H2,1H3,(H,32,33)
InChIKeyPSLFYGLDMSHORB-UHFFFAOYSA-N
XLogP3.51
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-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 1-ethyl-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 1-ethyl-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 118561511) is 1-ethyl-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 1-ethyl-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 1-ethyl-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 CCC1(C(=O)O)CCC(CC(=O)N2CCc3c(CO)nn(Cc4ccc(F)cc4)c3C2)CC1.
What is the InChIKey of 1-ethyl-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 PSLFYGLDMSHORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-2-25(24(32)33)10-7-17(8-11-25)13-23(31)28-12-9-20-21(16-30)27-29(22(20)15-28)14-18-3-5-19(26)6-4-18/h3-6,17,30H,2,7-16H2,1H3,(H,32,33).
What are the key properties of 1-ethyl-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?
1-ethyl-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 457.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-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 118561511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).