4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

C27H25F3N6OS — CID 166491361

About 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166491361) has the molecular formula C27H25F3N6OS and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 166491361
• Molecular Formula: C27H25F3N6OS
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.18
• IUPAC Name: 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• SMILES: CCn1cc(-c2cc(C#N)ccc2C2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C27H25F3N6OS/c1-4-36-15-23(26(33-36)27(28,29)30)20-10-17(12-31)7-8-19(20)22-14-35(25(37)6-5-9-34(2)3)16-24-21(22)11-18(13-32)38-24/h5-8,10-11,15,22H,4,9,14,16H2,1-3H3/b6-5+
• InChIKey: CLSDCVLUAYVNAB-AATRIKPKSA-N
• XLogP: 4.99
• TPSA: 88.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
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 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166491361) is 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The canonical SMILES for 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2cc(C#N)ccc2C2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1.

What is the InChIKey of 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The InChIKey is CLSDCVLUAYVNAB-AATRIKPKSA-N. The full InChI is InChI=1S/C27H25F3N6OS/c1-4-36-15-23(26(33-36)27(28,29)30)20-10-17(12-31)7-8-19(20)22-14-35(25(37)6-5-9-34(2)3)16-24-21(22)11-18(13-32)38-24/h5-8,10-11,15,22H,4,9,14,16H2,1-3H3/b6-5+.

What are the key properties of 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 538.60 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166491361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).