3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid

C21H21F4N7O5S — CID 25117346

About 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid

3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid (PubChem CID 25117346) has the molecular formula C21H21F4N7O5S and a molecular weight of 559.50 g/mol. Its IUPAC name is 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid
• PubChem CID: 25117346
• Molecular Formula: C21H21F4N7O5S
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.13
• IUPAC Name: 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc(C(N)=O)cc2F)ncc1C(F)(F)F)S(C)(=O)=O.O=CO
• InChI: InChI=1S/C20H19F4N7O3S.CH2O2/c1-31(35(2,33)34)18-12(4-3-7-26-18)9-27-17-13(20(22,23)24)10-28-19(30-17)29-15-6-5-11(16(25)32)8-14(15)21;2-1-3/h3-8,10H,9H2,1-2H3,(H2,25,32)(H2,27,28,29,30);1H,(H,2,3)
• InChIKey: PGIOSFRXAFHJER-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 180.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid?

The IUPAC name of 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid (CID 25117346) is 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid.

What is the SMILES notation for 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid?

The canonical SMILES for 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid is CN(c1ncccc1CNc1nc(Nc2ccc(C(N)=O)cc2F)ncc1C(F)(F)F)S(C)(=O)=O.O=CO.

What is the InChIKey of 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid?

The InChIKey is PGIOSFRXAFHJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N7O3S.CH2O2/c1-31(35(2,33)34)18-12(4-3-7-26-18)9-27-17-13(20(22,23)24)10-28-19(30-17)29-15-6-5-11(16(25)32)8-14(15)21;2-1-3/h3-8,10H,9H2,1-2H3,(H2,25,32)(H2,27,28,29,30);1H,(H,2,3).

What are the key properties of 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid?

3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid has a molecular weight of 559.50 g/mol, XLogP of 2.58, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid is sourced from PubChem (CID 25117346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).