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

C24H22FN5O3 — CID 118483127

IUPAC4-[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(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C24H22FN5O3/c1-29-22(31)20(14-2-4-15(5-3-14)23(32)33)21(16-6-7-17(13-26)19(25)12-16)28-24(29)30-10-8-18(27)9-11-30/h2-7,12,18H,8-11,27H2,1H3,(H,32,33)
InChIKeySPFXSLFQGMMAQF-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.75
Rot. Bonds4

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

4-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid (PubChem CID 118483127) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid
PubChem CID118483127
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name4-[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(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C24H22FN5O3/c1-29-22(31)20(14-2-4-15(5-3-14)23(32)33)21(16-6-7-17(13-26)19(25)12-16)28-24(29)30-10-8-18(27)9-11-30/h2-7,12,18H,8-11,27H2,1H3,(H,32,33)
InChIKeySPFXSLFQGMMAQF-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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid (CID 118483127) is 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[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(-c2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid?
The InChIKey is SPFXSLFQGMMAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-29-22(31)20(14-2-4-15(5-3-14)23(32)33)21(16-6-7-17(13-26)19(25)12-16)28-24(29)30-10-8-18(27)9-11-30/h2-7,12,18H,8-11,27H2,1H3,(H,32,33).
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid?
4-[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 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 118483127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).