4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid

C30H21F3N4O5 — CID 22225088

About 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid

4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid (PubChem CID 22225088) has the molecular formula C30H21F3N4O5 and a molecular weight of 574.52 g/mol. Its IUPAC name is 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
• PubChem CID: 22225088
• Molecular Formula: C30H21F3N4O5
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.15
• IUPAC Name: 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
• SMILES: Cc1nc(Oc2ccc(C(F)(F)F)cc2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C30H21F3N4O5/c1-17-24-14-15-25(38)37(26(24)36-29(35-17)42-23-12-8-21(9-13-23)30(31,32)33)22-10-6-19(7-11-22)27(39)34-16-18-2-4-20(5-3-18)28(40)41/h2-15H,16H2,1H3,(H,34,39)(H,40,41)
• InChIKey: KILATJWXXSOVES-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 123.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid (CID 22225088) is 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid is Cc1nc(Oc2ccc(C(F)(F)F)cc2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

The InChIKey is KILATJWXXSOVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O5/c1-17-24-14-15-25(38)37(26(24)36-29(35-17)42-23-12-8-21(9-13-23)30(31,32)33)22-10-6-19(7-11-22)27(39)34-16-18-2-4-20(5-3-18)28(40)41/h2-15H,16H2,1H3,(H,34,39)(H,40,41).

What are the key properties of 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid has a molecular weight of 574.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 22225088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).