3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid

C24H15ClF2N4O4 — CID 164514035

About 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid

3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid (PubChem CID 164514035) has the molecular formula C24H15ClF2N4O4 and a molecular weight of 496.86 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid
• PubChem CID: 164514035
• Molecular Formula: C24H15ClF2N4O4
• Molecular Weight: 496.86 g/mol
• Exact Mass: 496.07
• IUPAC Name: 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid
• SMILES: N#Cc1cc2c(=O)n(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)c(C(F)F)nc2cn1
• InChI: InChI=1S/C24H15ClF2N4O4/c25-15-4-5-20(17(9-15)13-2-1-3-14(8-13)24(33)34)35-7-6-31-22(21(26)27)30-19-12-29-16(11-28)10-18(19)23(31)32/h1-5,8-10,12,21H,6-7H2,(H,33,34)
• InChIKey: QOAIBQJMKHQSPZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.86
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid?

The IUPAC name of 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid (CID 164514035) is 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid.

What is the SMILES notation for 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid?

The canonical SMILES for 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid is N#Cc1cc2c(=O)n(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)c(C(F)F)nc2cn1.

What is the InChIKey of 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid?

The InChIKey is QOAIBQJMKHQSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF2N4O4/c25-15-4-5-20(17(9-15)13-2-1-3-14(8-13)24(33)34)35-7-6-31-22(21(26)27)30-19-12-29-16(11-28)10-18(19)23(31)32/h1-5,8-10,12,21H,6-7H2,(H,33,34).

What are the key properties of 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid?

3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid has a molecular weight of 496.86 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 164514035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).