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

C22H21F4N5O4S — CID 68782231

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

N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 68782231) has the molecular formula C22H21F4N5O4S and a molecular weight of 527.50 g/mol. Its IUPAC name is N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 68782231
• Molecular Formula: C22H21F4N5O4S
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.13
• IUPAC Name: N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: CS(=O)(=O)Nc1c(F)cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2N2CCOCC2)cc1C#N
• InChI: InChI=1S/C22H21F4N5O4S/c1-36(33,34)30-20-16(12-27)10-14(11-17(20)23)13-28-19(32)5-3-15-2-4-18(22(24,25)26)29-21(15)31-6-8-35-9-7-31/h2-5,10-11,30H,6-9,13H2,1H3,(H,28,32)
• InChIKey: ROSUGLARLJFVPC-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 124.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 68782231) is N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CS(=O)(=O)Nc1c(F)cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2N2CCOCC2)cc1C#N.

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

The InChIKey is ROSUGLARLJFVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O4S/c1-36(33,34)30-20-16(12-27)10-14(11-17(20)23)13-28-19(32)5-3-15-2-4-18(22(24,25)26)29-21(15)31-6-8-35-9-7-31/h2-5,10-11,30H,6-9,13H2,1H3,(H,28,32).

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

N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 527.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 68782231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).