(3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile

C10H7F3N4OS — CID 2020200

IUPAC(3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile
SMILESC=C1NC(=O)[C@](Nc2nccs2)(C(F)(F)F)[C@@H]1C#N
InChIInChI=1S/C10H7F3N4OS/c1-5-6(4-14)9(7(18)16-5,10(11,12)13)17-8-15-2-3-19-8/h2-3,6H,1H2,(H,15,17)(H,16,18)/t6-,9+/m1/s1
InChIKeyFLNSTVUVZWAKFA-MUWHJKNJSA-N
MW288.25 g/mol
LogP1.64
Rot. Bonds2

About (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile

(3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile (PubChem CID 2020200) has the molecular formula C10H7F3N4OS and a molecular weight of 288.25 g/mol. Its IUPAC name is (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile
PubChem CID2020200
Molecular FormulaC10H7F3N4OS
Molecular Weight288.25 g/mol
Exact Mass288.03
IUPAC Name(3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile
SMILESC=C1NC(=O)[C@](Nc2nccs2)(C(F)(F)F)[C@@H]1C#N
InChIInChI=1S/C10H7F3N4OS/c1-5-6(4-14)9(7(18)16-5,10(11,12)13)17-8-15-2-3-19-8/h2-3,6H,1H2,(H,15,17)(H,16,18)/t6-,9+/m1/s1
InChIKeyFLNSTVUVZWAKFA-MUWHJKNJSA-N
XLogP1.64
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile (CID 2020200) is (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile is C=C1NC(=O)[C@](Nc2nccs2)(C(F)(F)F)[C@@H]1C#N.
What is the InChIKey of (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile?
The InChIKey is FLNSTVUVZWAKFA-MUWHJKNJSA-N. The full InChI is InChI=1S/C10H7F3N4OS/c1-5-6(4-14)9(7(18)16-5,10(11,12)13)17-8-15-2-3-19-8/h2-3,6H,1H2,(H,15,17)(H,16,18)/t6-,9+/m1/s1.
What are the key properties of (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile?
(3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile has a molecular weight of 288.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 2020200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).