1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid

C28H25F2N5O3 — CID 118962879

IUPAC1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
SMILESCC(=O)c1cc(-c2ncc(F)c(N3CCC(C(=O)O)(c4ccccc4)CC3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C28H25F2N5O3/c1-18(36)24-15-23(33-35(24)17-19-7-5-6-10-21(19)29)25-31-16-22(30)26(32-25)34-13-11-28(12-14-34,27(37)38)20-8-3-2-4-9-20/h2-10,15-16H,11-14,17H2,1H3,(H,37,38)
InChIKeyNFFKSVHNXHPXKM-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.49
Rot. Bonds7

About 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid

1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 118962879) has the molecular formula C28H25F2N5O3 and a molecular weight of 517.54 g/mol. Its IUPAC name is 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID118962879
Molecular FormulaC28H25F2N5O3
Molecular Weight517.54 g/mol
Exact Mass517.19
IUPAC Name1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
SMILESCC(=O)c1cc(-c2ncc(F)c(N3CCC(C(=O)O)(c4ccccc4)CC3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C28H25F2N5O3/c1-18(36)24-15-23(33-35(24)17-19-7-5-6-10-21(19)29)25-31-16-22(30)26(32-25)34-13-11-28(12-14-34,27(37)38)20-8-3-2-4-9-20/h2-10,15-16H,11-14,17H2,1H3,(H,37,38)
InChIKeyNFFKSVHNXHPXKM-UHFFFAOYSA-N
XLogP4.49
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid (CID 118962879) is 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid is CC(=O)c1cc(-c2ncc(F)c(N3CCC(C(=O)O)(c4ccccc4)CC3)n2)nn1Cc1ccccc1F.
What is the InChIKey of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is NFFKSVHNXHPXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O3/c1-18(36)24-15-23(33-35(24)17-19-7-5-6-10-21(19)29)25-31-16-22(30)26(32-25)34-13-11-28(12-14-34,27(37)38)20-8-3-2-4-9-20/h2-10,15-16H,11-14,17H2,1H3,(H,37,38).
What are the key properties of 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 517.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118962879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).