(Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C24H19F4N5O3S — CID 68783908

About (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

(Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 68783908) has the molecular formula C24H19F4N5O3S and a molecular weight of 533.51 g/mol. Its IUPAC name is (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
• PubChem CID: 68783908
• Molecular Formula: C24H19F4N5O3S
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.11
• IUPAC Name: (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
• SMILES: CS(=O)(=O)Nc1c(F)cc(CNC(=O)/C=C\c2ccc(C(F)(F)F)nc2Nc2ccccc2)cc1C#N
• InChI: InChI=1S/C24H19F4N5O3S/c1-37(35,36)33-22-17(13-29)11-15(12-19(22)25)14-30-21(34)10-8-16-7-9-20(24(26,27)28)32-23(16)31-18-5-3-2-4-6-18/h2-12,33H,14H2,1H3,(H,30,34)(H,31,32)/b10-8-
• InChIKey: UBVZESJBFGSAPT-NTMALXAHSA-N
• XLogP: 4.56
• TPSA: 123.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?

The IUPAC name of (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 68783908) is (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is CS(=O)(=O)Nc1c(F)cc(CNC(=O)/C=C\c2ccc(C(F)(F)F)nc2Nc2ccccc2)cc1C#N.

What is the InChIKey of (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?

The InChIKey is UBVZESJBFGSAPT-NTMALXAHSA-N. The full InChI is InChI=1S/C24H19F4N5O3S/c1-37(35,36)33-22-17(13-29)11-15(12-19(22)25)14-30-21(34)10-8-16-7-9-20(24(26,27)28)32-23(16)31-18-5-3-2-4-6-18/h2-12,33H,14H2,1H3,(H,30,34)(H,31,32)/b10-8-.

What are the key properties of (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?

(Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 533.51 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 68783908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).