[2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate

C33H23Cl2F3N6O4 — CID 25126232

About [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate

[2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 25126232) has the molecular formula C33H23Cl2F3N6O4 and a molecular weight of 695.49 g/mol. Its IUPAC name is [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
• PubChem CID: 25126232
• Molecular Formula: C33H23Cl2F3N6O4
• Molecular Weight: 695.49 g/mol
• Exact Mass: 694.11
• IUPAC Name: [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
• SMILES: Cc1ccc(C(=O)Nc2ccc(NC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C33H23Cl2F3N6O4/c1-18-7-8-19(14-27(18)44-32-40-13-11-25(43-32)20-4-3-12-39-16-20)30(46)41-21-9-10-26(22(15-21)33(36,37)38)42-28(45)17-48-31(47)29-23(34)5-2-6-24(29)35/h2-16H,17H2,1H3,(H,41,46)(H,42,45)(H,40,43,44)
• InChIKey: PILNWGQYALVPIW-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 135.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.49
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate?

The IUPAC name of [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate (CID 25126232) is [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate.

What is the SMILES notation for [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate?

The canonical SMILES for [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate is Cc1ccc(C(=O)Nc2ccc(NC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate?

The InChIKey is PILNWGQYALVPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Cl2F3N6O4/c1-18-7-8-19(14-27(18)44-32-40-13-11-25(43-32)20-4-3-12-39-16-20)30(46)41-21-9-10-26(22(15-21)33(36,37)38)42-28(45)17-48-31(47)29-23(34)5-2-6-24(29)35/h2-16H,17H2,1H3,(H,41,46)(H,42,45)(H,40,43,44).

What are the key properties of [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate?

[2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 695.49 g/mol, XLogP of 7.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 25126232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).