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

C31H28F3N5O4S — CID 176757973

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

N-[(4S,5R)-4-[3-(ethenylsulfonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176757973) has the molecular formula C31H28F3N5O4S and a molecular weight of 623.66 g/mol. Its IUPAC name is N-[(4S,5R)-4-[3-(ethenylsulfonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5R)-4-[3-(ethenylsulfonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176757973
• Molecular Formula: C31H28F3N5O4S
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.18
• IUPAC Name: N-[(4S,5R)-4-[3-(ethenylsulfonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: C=CS(=O)(=O)Nc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C31H28F3N5O4S/c1-4-38-29-25(19(3)36-39(29)24-15-7-6-8-16-24)26(20-11-10-14-23(18-20)37-44(42,43)5-2)27(30(38)41)35-28(40)21-12-9-13-22(17-21)31(32,33)34/h5-18,26-27,37H,2,4H2,1,3H3,(H,35,40)/t26-,27+/m0/s1
• InChIKey: ZZKYQZKPMMDHKM-RRPNLBNLSA-N
• XLogP: 5.38
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4S,5R)-4-[3-(ethenylsulfonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176757973) is N-[(4S,5R)-4-[3-(ethenylsulfonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(4S,5R)-4-[3-(ethenylsulfonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is C=CS(=O)(=O)Nc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1.

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

The InChIKey is ZZKYQZKPMMDHKM-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H28F3N5O4S/c1-4-38-29-25(19(3)36-39(29)24-15-7-6-8-16-24)26(20-11-10-14-23(18-20)37-44(42,43)5-2)27(30(38)41)35-28(40)21-12-9-13-22(17-21)31(32,33)34/h5-18,26-27,37H,2,4H2,1,3H3,(H,35,40)/t26-,27+/m0/s1.

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

N-[(4S,5R)-4-[3-(ethenylsulfonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 623.66 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5R)-4-[3-(ethenylsulfonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176757973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).