3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid

C24H22FN5O3 — CID 118483225

IUPAC3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C24H22FN5O3/c1-29-22(31)20(14-3-2-4-16(11-14)23(32)33)21(15-5-6-17(13-26)19(25)12-15)28-24(29)30-9-7-18(27)8-10-30/h2-6,11-12,18H,7-10,27H2,1H3,(H,32,33)
InChIKeyUREIGGJQQQLYQU-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.75
Rot. Bonds4

About 3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid

3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid (PubChem CID 118483225) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid
PubChem CID118483225
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2cccc(C(=O)O)c2)c1=O
InChIInChI=1S/C24H22FN5O3/c1-29-22(31)20(14-3-2-4-16(11-14)23(32)33)21(15-5-6-17(13-26)19(25)12-15)28-24(29)30-9-7-18(27)8-10-30/h2-6,11-12,18H,7-10,27H2,1H3,(H,32,33)
InChIKeyUREIGGJQQQLYQU-UHFFFAOYSA-N
XLogP2.75
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic 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 3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid?
The IUPAC name of 3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid (CID 118483225) is 3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2cccc(C(=O)O)c2)c1=O.
What is the InChIKey of 3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid?
The InChIKey is UREIGGJQQQLYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-29-22(31)20(14-3-2-4-16(11-14)23(32)33)21(15-5-6-17(13-26)19(25)12-15)28-24(29)30-9-7-18(27)8-10-30/h2-6,11-12,18H,7-10,27H2,1H3,(H,32,33).
What are the key properties of 3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid?
3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid has a molecular weight of 447.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 118483225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).