(4S)-4-[2-[1-(1-cyanoethyl)-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 166490924

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

(4S)-4-[2-[1-(1-cyanoethyl)-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 166490924) has the molecular formula C27H25F3N6OS and a molecular weight of 538.60 g/mol. Its IUPAC name is (4S)-4-[2-[1-(1-cyanoethyl)-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: (4S)-4-[2-[1-(1-cyanoethyl)-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: 166490924
• Molecular Formula: C27H25F3N6OS
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.18
• IUPAC Name: (4S)-4-[2-[1-(1-cyanoethyl)-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: CC(C#N)n1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C27H25F3N6OS/c1-17(12-31)36-15-23(26(33-36)27(28,29)30)20-8-5-4-7-19(20)22-14-35(25(37)9-6-10-34(2)3)16-24-21(22)11-18(13-32)38-24/h4-9,11,15,17,22H,10,14,16H2,1-3H3/b9-6+/t17?,22-/m0/s1
• InChIKey: NGZOZARRCNOJLL-CWKRFIGFSA-N
• XLogP: 5.18
• TPSA: 88.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.18
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 (4S)-4-[2-[1-(1-cyanoethyl)-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 (4S)-4-[2-[1-(1-cyanoethyl)-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 166490924) is (4S)-4-[2-[1-(1-cyanoethyl)-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 (4S)-4-[2-[1-(1-cyanoethyl)-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 (4S)-4-[2-[1-(1-cyanoethyl)-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 CC(C#N)n1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1.

What is the InChIKey of (4S)-4-[2-[1-(1-cyanoethyl)-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 NGZOZARRCNOJLL-CWKRFIGFSA-N. The full InChI is InChI=1S/C27H25F3N6OS/c1-17(12-31)36-15-23(26(33-36)27(28,29)30)20-8-5-4-7-19(20)22-14-35(25(37)9-6-10-34(2)3)16-24-21(22)11-18(13-32)38-24/h4-9,11,15,17,22H,10,14,16H2,1-3H3/b9-6+/t17?,22-/m0/s1.

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

(4S)-4-[2-[1-(1-cyanoethyl)-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 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-[1-(1-cyanoethyl)-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 166490924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).