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

C26H24F5N5OS — CID 166490891

IUPAC(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCCn1cc(-c2c(F)cc(F)cc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
InChIInChI=1S/C26H24F5N5OS/c1-4-36-13-20(25(33-36)26(29,30)31)24-18(8-15(27)9-21(24)28)19-12-35(23(37)6-5-7-34(2)3)14-22-17(19)10-16(11-32)38-22/h5-6,8-10,13,19H,4,7,12,14H2,1-3H3/b6-5+/t19-/m1/s1
InChIKeySNNRVNRAAAFZLS-ZMBJWTFHSA-N
MW549.57 g/mol
LogP5.39
Rot. Bonds6

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

(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166490891) has the molecular formula C26H24F5N5OS and a molecular weight of 549.57 g/mol. Its IUPAC name is (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-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-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
PubChem CID166490891
Molecular FormulaC26H24F5N5OS
Molecular Weight549.57 g/mol
Exact Mass549.16
IUPAC Name(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCCn1cc(-c2c(F)cc(F)cc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
InChIInChI=1S/C26H24F5N5OS/c1-4-36-13-20(25(33-36)26(29,30)31)24-18(8-15(27)9-21(24)28)19-12-35(23(37)6-5-7-34(2)3)14-22-17(19)10-16(11-32)38-22/h5-6,8-10,13,19H,4,7,12,14H2,1-3H3/b6-5+/t19-/m1/s1
InChIKeySNNRVNRAAAFZLS-ZMBJWTFHSA-N
XLogP5.39
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 55.39
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-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-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-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166490891) is (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-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-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-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-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2c(F)cc(F)cc2[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)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The InChIKey is SNNRVNRAAAFZLS-ZMBJWTFHSA-N. The full InChI is InChI=1S/C26H24F5N5OS/c1-4-36-13-20(25(33-36)26(29,30)31)24-18(8-15(27)9-21(24)28)19-12-35(23(37)6-5-7-34(2)3)14-22-17(19)10-16(11-32)38-22/h5-6,8-10,13,19H,4,7,12,14H2,1-3H3/b6-5+/t19-/m1/s1.
What are the key properties of (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 549.57 g/mol, XLogP of 5.39, 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-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5-difluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166490891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).