2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid

C27H24F3N5O3 — CID 69231676

About 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid

2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 69231676) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 69231676
• Molecular Formula: C27H24F3N5O3
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.18
• IUPAC Name: 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CN1CCC(c2ccc(Nc3ncc4c(=O)c(C(=O)O)cn(-c5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
• InChI: InChI=1S/C27H24F3N5O3/c1-34-12-10-17(11-13-34)16-2-6-19(7-3-16)32-26-31-14-21-23(36)22(25(37)38)15-35(24(21)33-26)20-8-4-18(5-9-20)27(28,29)30/h2-9,14-15,17H,10-13H2,1H3,(H,37,38)(H,31,32,33)
• InChIKey: LWJCCEHGBROSHN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 69231676) is 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid is CN1CCC(c2ccc(Nc3ncc4c(=O)c(C(=O)O)cn(-c5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1.

What is the InChIKey of 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is LWJCCEHGBROSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-34-12-10-17(11-13-34)16-2-6-19(7-3-16)32-26-31-14-21-23(36)22(25(37)38)15-35(24(21)33-26)20-8-4-18(5-9-20)27(28,29)30/h2-9,14-15,17H,10-13H2,1H3,(H,37,38)(H,31,32,33).

What are the key properties of 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?

2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 523.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 69231676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).