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

C27H27F4N5OS — CID 166490907

IUPAC(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCCn1cc(-c2c(F)cccc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)c(C)c32)c(C(F)(F)F)n1
InChIInChI=1S/C27H27F4N5OS/c1-5-36-14-19(26(33-36)27(29,30)31)25-17(8-6-9-20(25)28)18-13-35(23(37)10-7-11-34(3)4)15-22-24(18)16(2)21(12-32)38-22/h6-10,14,18H,5,11,13,15H2,1-4H3/b10-7+/t18-/m0/s1
InChIKeyYVJKPZWMUQOLFJ-HKMNZKMDSA-N
MW545.61 g/mol
LogP5.56
Rot. Bonds6

About (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-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-fluorophenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166490907) has the molecular formula C27H27F4N5OS and a molecular weight of 545.61 g/mol. Its IUPAC name is (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-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-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
PubChem CID166490907
Molecular FormulaC27H27F4N5OS
Molecular Weight545.61 g/mol
Exact Mass545.19
IUPAC Name(4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCCn1cc(-c2c(F)cccc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)c(C)c32)c(C(F)(F)F)n1
InChIInChI=1S/C27H27F4N5OS/c1-5-36-14-19(26(33-36)27(29,30)31)25-17(8-6-9-20(25)28)18-13-35(23(37)10-7-11-34(3)4)15-22-24(18)16(2)21(12-32)38-22/h6-10,14,18H,5,11,13,15H2,1-4H3/b10-7+/t18-/m0/s1
InChIKeyYVJKPZWMUQOLFJ-HKMNZKMDSA-N
XLogP5.56
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 55.56
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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Related Compounds

CID 156810084
CID 156810084
CID 156810137
CID 156810137
CID 156810395
CID 156810395
CID 156810398
CID 156810398
CID 156810408
CID 156810408
CID 156810459
CID 156810459
CID 156810524
CID 156810524
CID 156810565
CID 156810565
CID 166491115
CID 166491115
CID 166491160
CID 166491160
CID 166675778
CID 166675778
CID 166675780
CID 166675780

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-fluorophenyl]-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-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166490907) is (4S)-6-[(E)-4-(dimethylamino)but-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-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-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-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-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2c(F)cccc2[C@@H]2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)c(C)c32)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-fluorophenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The InChIKey is YVJKPZWMUQOLFJ-HKMNZKMDSA-N. The full InChI is InChI=1S/C27H27F4N5OS/c1-5-36-14-19(26(33-36)27(29,30)31)25-17(8-6-9-20(25)28)18-13-35(23(37)10-7-11-34(3)4)15-22-24(18)16(2)21(12-32)38-22/h6-10,14,18H,5,11,13,15H2,1-4H3/b10-7+/t18-/m0/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-fluorophenyl]-3-methyl-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-fluorophenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 545.61 g/mol, XLogP of 5.56, 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-fluorophenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166490907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).