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

C26H25F4N5OS — CID 166490994

IUPAC(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCc1c(C#N)sc2c1[C@H](c1cccc(F)c1-c1cn(C)nc1C(F)(F)F)CN(C(=O)/C=C/CN(C)C)C2
InChIInChI=1S/C26H25F4N5OS/c1-15-20(11-31)37-21-14-35(22(36)9-6-10-33(2)3)13-17(23(15)21)16-7-5-8-19(27)24(16)18-12-34(4)32-25(18)26(28,29)30/h5-9,12,17H,10,13-14H2,1-4H3/b9-6+/t17-/m0/s1
InChIKeySZCIEDRGINVHHZ-NADMHLTPSA-N
MW531.58 g/mol
LogP5.08
Rot. Bonds5

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

(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166490994) has the molecular formula C26H25F4N5OS and a molecular weight of 531.58 g/mol. Its IUPAC name is (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
PubChem CID166490994
Molecular FormulaC26H25F4N5OS
Molecular Weight531.58 g/mol
Exact Mass531.17
IUPAC Name(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCc1c(C#N)sc2c1[C@H](c1cccc(F)c1-c1cn(C)nc1C(F)(F)F)CN(C(=O)/C=C/CN(C)C)C2
InChIInChI=1S/C26H25F4N5OS/c1-15-20(11-31)37-21-14-35(22(36)9-6-10-33(2)3)13-17(23(15)21)16-7-5-8-19(27)24(16)18-12-34(4)32-25(18)26(28,29)30/h5-9,12,17H,10,13-14H2,1-4H3/b9-6+/t17-/m0/s1
InChIKeySZCIEDRGINVHHZ-NADMHLTPSA-N
XLogP5.08
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.08
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-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166490994) is (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-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-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is Cc1c(C#N)sc2c1[C@H](c1cccc(F)c1-c1cn(C)nc1C(F)(F)F)CN(C(=O)/C=C/CN(C)C)C2.
What is the InChIKey of (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The InChIKey is SZCIEDRGINVHHZ-NADMHLTPSA-N. The full InChI is InChI=1S/C26H25F4N5OS/c1-15-20(11-31)37-21-14-35(22(36)9-6-10-33(2)3)13-17(23(15)21)16-7-5-8-19(27)24(16)18-12-34(4)32-25(18)26(28,29)30/h5-9,12,17H,10,13-14H2,1-4H3/b9-6+/t17-/m0/s1.
What are the key properties of (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 531.58 g/mol, XLogP of 5.08, 5 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-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166490994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).