4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid

C35H30F3N7O5 — CID 22225171

About 4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid

4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid (PubChem CID 22225171) has the molecular formula C35H30F3N7O5 and a molecular weight of 685.66 g/mol. Its IUPAC name is 4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
• PubChem CID: 22225171
• Molecular Formula: C35H30F3N7O5
• Molecular Weight: 685.66 g/mol
• Exact Mass: 685.23
• IUPAC Name: 4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
• SMILES: Cc1nc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C35H30F3N7O5/c1-21-28-13-14-29(46)45(27-11-9-23(10-12-27)31(47)39-20-22-5-7-24(8-6-22)32(48)49)30(28)42-33(40-21)43-15-17-44(18-16-43)34(50)41-26-4-2-3-25(19-26)35(36,37)38/h2-14,19H,15-18,20H2,1H3,(H,39,47)(H,41,50)(H,48,49)
• InChIKey: WXNQAIVBLXRPGG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 149.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid (CID 22225171) is 4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]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-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid is Cc1nc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)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-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

The InChIKey is WXNQAIVBLXRPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N7O5/c1-21-28-13-14-29(46)45(27-11-9-23(10-12-27)31(47)39-20-22-5-7-24(8-6-22)32(48)49)30(28)42-33(40-21)43-15-17-44(18-16-43)34(50)41-26-4-2-3-25(19-26)35(36,37)38/h2-14,19H,15-18,20H2,1H3,(H,39,47)(H,41,50)(H,48,49).

What are the key properties of 4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid has a molecular weight of 685.66 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[4-methyl-7-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 22225171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).