(E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide

C26H24F3N5O2S — CID 175837551

About (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide

(E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide (PubChem CID 175837551) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide
• PubChem CID: 175837551
• Molecular Formula: C26H24F3N5O2S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.16
• IUPAC Name: (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide
• SMILES: CCn1cc(-c2ccccc2C2CN(C(=O)/C=C/C(=O)N(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C26H24F3N5O2S/c1-4-34-14-21(25(31-34)26(27,28)29)18-8-6-5-7-17(18)20-13-33(24(36)10-9-23(35)32(2)3)15-22-19(20)11-16(12-30)37-22/h5-11,14,20H,4,13,15H2,1-3H3/b10-9+
• InChIKey: AQOUKKADJJCVCZ-MDZDMXLPSA-N
• XLogP: 4.64
• TPSA: 82.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
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 (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide?

The IUPAC name of (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide (CID 175837551) is (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide.

What is the SMILES notation for (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide?

The canonical SMILES for (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide is CCn1cc(-c2ccccc2C2CN(C(=O)/C=C/C(=O)N(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1.

What is the InChIKey of (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide?

The InChIKey is AQOUKKADJJCVCZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H24F3N5O2S/c1-4-34-14-21(25(31-34)26(27,28)29)18-8-6-5-7-17(18)20-13-33(24(36)10-9-23(35)32(2)3)15-22-19(20)11-16(12-30)37-22/h5-11,14,20H,4,13,15H2,1-3H3/b10-9+.

What are the key properties of (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide?

(E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide has a molecular weight of 527.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide is sourced from PubChem (CID 175837551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).