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

C26H23F6N5OS — CID 166490896

IUPAC(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCN(C)C/C=C/C(=O)N1Cc2sc(C#N)cc2[C@H](c2ccccc2-c2cn(CC(F)(F)F)nc2C(F)(F)F)C1
InChIInChI=1S/C26H23F6N5OS/c1-35(2)9-5-8-23(38)36-12-20(19-10-16(11-33)39-22(19)14-36)17-6-3-4-7-18(17)21-13-37(15-25(27,28)29)34-24(21)26(30,31)32/h3-8,10,13,20H,9,12,14-15H2,1-2H3/b8-5+/t20-/m0/s1
InChIKeyWSAILUIZVQQNLL-FKIZTMCRSA-N
MW567.56 g/mol
LogP5.66
Rot. Bonds6

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

(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166490896) has the molecular formula C26H23F6N5OS and a molecular weight of 567.56 g/mol. Its IUPAC name is (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
PubChem CID166490896
Molecular FormulaC26H23F6N5OS
Molecular Weight567.56 g/mol
Exact Mass567.15
IUPAC Name(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCN(C)C/C=C/C(=O)N1Cc2sc(C#N)cc2[C@H](c2ccccc2-c2cn(CC(F)(F)F)nc2C(F)(F)F)C1
InChIInChI=1S/C26H23F6N5OS/c1-35(2)9-5-8-23(38)36-12-20(19-10-16(11-33)39-22(19)14-36)17-6-3-4-7-18(17)21-13-37(15-25(27,28)29)34-24(21)26(30,31)32/h3-8,10,13,20H,9,12,14-15H2,1-2H3/b8-5+/t20-/m0/s1
InChIKeyWSAILUIZVQQNLL-FKIZTMCRSA-N
XLogP5.66
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166490896) is (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CN(C)C/C=C/C(=O)N1Cc2sc(C#N)cc2[C@H](c2ccccc2-c2cn(CC(F)(F)F)nc2C(F)(F)F)C1.
What is the InChIKey of (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The InChIKey is WSAILUIZVQQNLL-FKIZTMCRSA-N. The full InChI is InChI=1S/C26H23F6N5OS/c1-35(2)9-5-8-23(38)36-12-20(19-10-16(11-33)39-22(19)14-36)17-6-3-4-7-18(17)21-13-37(15-25(27,28)29)34-24(21)26(30,31)32/h3-8,10,13,20H,9,12,14-15H2,1-2H3/b8-5+/t20-/m0/s1.
What are the key properties of (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 567.56 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166490896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).