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

C21H21F4N5O4S — CID 68781726

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

(Z)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 68781726) has the molecular formula C21H21F4N5O4S and a molecular weight of 515.49 g/mol. Its IUPAC name is (Z)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 68781726
• Molecular Formula: C21H21F4N5O4S
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.13
• IUPAC Name: (Z)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: COCCNc1nc(C(F)(F)F)ccc1/C=C\C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(C#N)c1
• InChI: InChI=1S/C21H21F4N5O4S/c1-34-8-7-27-20-14(3-5-17(29-20)21(23,24)25)4-6-18(31)28-12-13-9-15(11-26)19(16(22)10-13)30-35(2,32)33/h3-6,9-10,30H,7-8,12H2,1-2H3,(H,27,29)(H,28,31)/b6-4-
• InChIKey: VGRFOIOCWRVEBC-XQRVVYSFSA-N
• XLogP: 2.87
• TPSA: 133.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 68781726) is (Z)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for (Z)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is COCCNc1nc(C(F)(F)F)ccc1/C=C\C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(C#N)c1.

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

The InChIKey is VGRFOIOCWRVEBC-XQRVVYSFSA-N. The full InChI is InChI=1S/C21H21F4N5O4S/c1-34-8-7-27-20-14(3-5-17(29-20)21(23,24)25)4-6-18(31)28-12-13-9-15(11-26)19(16(22)10-13)30-35(2,32)33/h3-6,9-10,30H,7-8,12H2,1-2H3,(H,27,29)(H,28,31)/b6-4-.

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

(Z)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 515.49 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 68781726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).