2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile

C17H17F3N4O2S — CID 97346590

IUPAC2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile
SMILESCc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1C(=O)c1sccc1C#N
InChIInChI=1S/C17H17F3N4O2S/c1-10-14(11(2)24(22-10)9-17(18,19)20)13-8-26-5-4-23(13)16(25)15-12(7-21)3-6-27-15/h3,6,13H,4-5,8-9H2,1-2H3/t13-/m1/s1
InChIKeyVOGQTFUIUUYVTR-CYBMUJFWSA-N
MW398.41 g/mol
LogP3.21
Rot. Bonds3

About 2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile

2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile (PubChem CID 97346590) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile
PubChem CID97346590
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile
SMILESCc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1C(=O)c1sccc1C#N
InChIInChI=1S/C17H17F3N4O2S/c1-10-14(11(2)24(22-10)9-17(18,19)20)13-8-26-5-4-23(13)16(25)15-12(7-21)3-6-27-15/h3,6,13H,4-5,8-9H2,1-2H3/t13-/m1/s1
InChIKeyVOGQTFUIUUYVTR-CYBMUJFWSA-N
XLogP3.21
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone
CID 97346582
1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
CID 146131776
(2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone
CID 75475485
cyclohexyl-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone
CID 75475480
2-cyclopentyl-1-[(3R)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
CID 97346611
4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile
CID 75475548
3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide
CID 75475549
4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile
CID 75475552
[3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155843494
[(3R)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 97343008
1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one
CID 97343050
1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]propan-1-one
CID 97342997

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile (CID 97346590) is 2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile is Cc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1C(=O)c1sccc1C#N.
What is the InChIKey of 2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile?
The InChIKey is VOGQTFUIUUYVTR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-10-14(11(2)24(22-10)9-17(18,19)20)13-8-26-5-4-23(13)16(25)15-12(7-21)3-6-27-15/h3,6,13H,4-5,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile?
2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile has a molecular weight of 398.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile is sourced from PubChem (CID 97346590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).