(4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile

C20H14F6N4S — CID 166491342

IUPAC(4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile
SMILESN#Cc1cc2c(s1)CNC[C@H]2c1ccccc1-c1cn(CC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C20H14F6N4S/c21-19(22,23)10-30-9-16(18(29-30)20(24,25)26)13-4-2-1-3-12(13)15-7-28-8-17-14(15)5-11(6-27)31-17/h1-5,9,15,28H,7-8,10H2/t15-/m0/s1
InChIKeyYERGASUATMKOIV-HNNXBMFYSA-N
MW456.42 g/mol
LogP5.30
Rot. Bonds3

About (4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile

(4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166491342) has the molecular formula C20H14F6N4S and a molecular weight of 456.42 g/mol. Its IUPAC name is (4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name(4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile
PubChem CID166491342
Molecular FormulaC20H14F6N4S
Molecular Weight456.42 g/mol
Exact Mass456.08
IUPAC Name(4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile
SMILESN#Cc1cc2c(s1)CNC[C@H]2c1ccccc1-c1cn(CC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C20H14F6N4S/c21-19(22,23)10-30-9-16(18(29-30)20(24,25)26)13-4-2-1-3-12(13)15-7-28-8-17-14(15)5-11(6-27)31-17/h1-5,9,15,28H,7-8,10H2/t15-/m0/s1
InChIKeyYERGASUATMKOIV-HNNXBMFYSA-N
XLogP5.30
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile with MolForge

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Related Compounds

tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 166491194
(4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491107
(E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide
CID 175837551
(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-[methoxy(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166490878
(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166490963
tert-butyl (5S)-5-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 166491529
(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491182
(4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile
CID 166491288
(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 166667302
4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491054
1-[2-chloro-4-[2-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-fluoroprop-2-en-1-one
CID 169069518
1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675778

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of (4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile (CID 166491342) is (4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for (4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for (4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile is N#Cc1cc2c(s1)CNC[C@H]2c1ccccc1-c1cn(CC(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of (4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile?
The InChIKey is YERGASUATMKOIV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H14F6N4S/c21-19(22,23)10-30-9-16(18(29-30)20(24,25)26)13-4-2-1-3-12(13)15-7-28-8-17-14(15)5-11(6-27)31-17/h1-5,9,15,28H,7-8,10H2/t15-/m0/s1.
What are the key properties of (4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile?
(4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 456.42 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166491342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).