N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C31H27F4N5O4S — CID 155424327

About N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424327) has the molecular formula C31H27F4N5O4S and a molecular weight of 641.65 g/mol. Its IUPAC name is N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424327
• Molecular Formula: C31H27F4N5O4S
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.17
• IUPAC Name: N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: C=CS(=O)(=O)NCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
• InChI: InChI=1S/C31H27F4N5O4S/c1-3-39-29-26(24(18-36-45(43,44)4-2)38-40(29)23-11-6-5-7-12-23)25(19-13-15-22(32)16-14-19)27(30(39)42)37-28(41)20-9-8-10-21(17-20)31(33,34)35/h4-17,25,27,36H,2-3,18H2,1H3,(H,37,41)/t25-,27-/m0/s1
• InChIKey: DQSUSFONBIFDRY-BDYUSTAISA-N
• XLogP: 4.89
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424327) is N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is C=CS(=O)(=O)NCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC.

What is the InChIKey of N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is DQSUSFONBIFDRY-BDYUSTAISA-N. The full InChI is InChI=1S/C31H27F4N5O4S/c1-3-39-29-26(24(18-36-45(43,44)4-2)38-40(29)23-11-6-5-7-12-23)25(19-13-15-22(32)16-14-19)27(30(39)42)37-28(41)20-9-8-10-21(17-20)31(33,34)35/h4-17,25,27,36H,2-3,18H2,1H3,(H,37,41)/t25-,27-/m0/s1.

What are the key properties of N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 641.65 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-3-[(ethenylsulfonylamino)methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).