N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide

C33H28F3N7O4S — CID 176898787

About N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide

N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 176898787) has the molecular formula C33H28F3N7O4S and a molecular weight of 675.69 g/mol. Its IUPAC name is N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 176898787
• Molecular Formula: C33H28F3N7O4S
• Molecular Weight: 675.69 g/mol
• Exact Mass: 675.19
• IUPAC Name: N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3nn(C)c(NC(=O)c4ccc(OC(F)(F)F)cc4)c3C#N)cc2)c1
• InChI: InChI=1S/C33H28F3N7O4S/c1-18(2)24-14-5-19(3)15-26(24)43-27(44)17-48-32(43)40-31(46)38-22-10-6-20(7-11-22)28-25(16-37)29(42(4)41-28)39-30(45)21-8-12-23(13-9-21)47-33(34,35)36/h5-15,18H,17H2,1-4H3,(H,38,46)(H,39,45)/b40-32-
• InChIKey: HXXBYPHUIQEJNE-KCFYYHDHSA-N
• XLogP: 7.21
• TPSA: 141.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.69
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide (CID 176898787) is N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3nn(C)c(NC(=O)c4ccc(OC(F)(F)F)cc4)c3C#N)cc2)c1.

What is the InChIKey of N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is HXXBYPHUIQEJNE-KCFYYHDHSA-N. The full InChI is InChI=1S/C33H28F3N7O4S/c1-18(2)24-14-5-19(3)15-26(24)43-27(44)17-48-32(43)40-31(46)38-22-10-6-20(7-11-22)28-25(16-37)29(42(4)41-28)39-30(45)21-8-12-23(13-9-21)47-33(34,35)36/h5-15,18H,17H2,1-4H3,(H,38,46)(H,39,45)/b40-32-.

What are the key properties of N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?

N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 675.69 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-1-methyl-3-[4-[[(Z)-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoyl]amino]phenyl]pyrazol-5-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 176898787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).