N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

C25H23F6N5O5S — CID 117074238

About N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 117074238) has the molecular formula C25H23F6N5O5S and a molecular weight of 619.54 g/mol. Its IUPAC name is N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117074238
• Molecular Formula: C25H23F6N5O5S
• Molecular Weight: 619.54 g/mol
• Exact Mass: 619.13
• IUPAC Name: N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CNS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCCC3=O)cc2)ncc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22F3N5O3S.C2HF3O2/c1-27-35(33,34)20-6-3-2-5-18(20)30-19-13-21(28-14-17(19)23(24,25)26)29-15-8-10-16(11-9-15)31-12-4-7-22(31)32;3-2(4,5)1(6)7/h2-3,5-6,8-11,13-14,27H,4,7,12H2,1H3,(H2,28,29,30);(H,6,7)
• InChIKey: LTFUUNJAHZVKNQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 117074238) is N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCCC3=O)cc2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is LTFUUNJAHZVKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3S.C2HF3O2/c1-27-35(33,34)20-6-3-2-5-18(20)30-19-13-21(28-14-17(19)23(24,25)26)29-15-8-10-16(11-9-15)31-12-4-7-22(31)32;3-2(4,5)1(6)7/h2-3,5-6,8-11,13-14,27H,4,7,12H2,1H3,(H2,28,29,30);(H,6,7).

What are the key properties of N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 619.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).