[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

C28H26F2N4O4S — CID 98408282

About [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 98408282) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
• PubChem CID: 98408282
• Molecular Formula: C28H26F2N4O4S
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.16
• IUPAC Name: [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
• SMILES: Cc1c(NC(=O)[C@H](C)OC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H26F2N4O4S/c1-17-24(26(36)34(33(17)3)20-9-5-4-6-10-20)32-25(35)18(2)38-27(37)22-11-7-8-12-23(22)31-19-13-15-21(16-14-19)39-28(29)30/h4-16,18,28,31H,1-3H3,(H,32,35)/t18-/m0/s1
• InChIKey: FVGFTPWFWZLHQG-SFHVURJKSA-N
• XLogP: 5.73
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?

The IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 98408282) is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

What is the SMILES notation for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?

The canonical SMILES for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is Cc1c(NC(=O)[C@H](C)OC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?

The InChIKey is FVGFTPWFWZLHQG-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-17-24(26(36)34(33(17)3)20-9-5-4-6-10-20)32-25(35)18(2)38-27(37)22-11-7-8-12-23(22)31-19-13-15-21(16-14-19)39-28(29)30/h4-16,18,28,31H,1-3H3,(H,32,35)/t18-/m0/s1.

What are the key properties of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 552.60 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 98408282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).