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

C26H24F5N5OS — CID 166490923

IUPAC(4S)-4-[2-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-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)nc2C(F)(F)F)C1
InChIInChI=1S/C26H24F5N5OS/c1-34(2)9-5-8-24(37)35-12-20(19-10-16(11-32)38-22(19)14-35)17-6-3-4-7-18(17)21-13-36(15-23(27)28)33-25(21)26(29,30)31/h3-8,10,13,20,23H,9,12,14-15H2,1-2H3/b8-5+/t20-/m0/s1
InChIKeyGUGLVFSFCBKTBO-FKIZTMCRSA-N
MW549.57 g/mol
LogP5.36
Rot. Bonds7

About (4S)-4-[2-[1-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 166490923) has the molecular formula C26H24F5N5OS and a molecular weight of 549.57 g/mol. Its IUPAC name is (4S)-4-[2-[1-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 CID166490923
Molecular FormulaC26H24F5N5OS
Molecular Weight549.57 g/mol
Exact Mass549.16
IUPAC Name(4S)-4-[2-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-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)nc2C(F)(F)F)C1
InChIInChI=1S/C26H24F5N5OS/c1-34(2)9-5-8-24(37)35-12-20(19-10-16(11-32)38-22(19)14-35)17-6-3-4-7-18(17)21-13-36(15-23(27)28)33-25(21)26(29,30)31/h3-8,10,13,20,23H,9,12,14-15H2,1-2H3/b8-5+/t20-/m0/s1
InChIKeyGUGLVFSFCBKTBO-FKIZTMCRSA-N
XLogP5.36
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 55.36
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)-4-[2-[1-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 166490923) is (4S)-4-[2-[1-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 CN(C)C/C=C/C(=O)N1Cc2sc(C#N)cc2[C@H](c2ccccc2-c2cn(CC(F)F)nc2C(F)(F)F)C1.
What is the InChIKey of (4S)-4-[2-[1-(2,2-difluoroethyl)-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 GUGLVFSFCBKTBO-FKIZTMCRSA-N. The full InChI is InChI=1S/C26H24F5N5OS/c1-34(2)9-5-8-24(37)35-12-20(19-10-16(11-32)38-22(19)14-35)17-6-3-4-7-18(17)21-13-36(15-23(27)28)33-25(21)26(29,30)31/h3-8,10,13,20,23H,9,12,14-15H2,1-2H3/b8-5+/t20-/m0/s1.
What are the key properties of (4S)-4-[2-[1-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 549.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[1-(2,2-difluoroethyl)-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 166490923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).