(3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C17H12F3N5O2S — CID 118980943

IUPAC(3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1OC(F)(F)F
InChIInChI=1S/C17H12F3N5O2S/c18-17(19,20)27-13-5-10(1-2-11(13)6-21)14-7-23-16(28-14)24-15(26)12-3-4-25(8-12)9-22/h1-2,5,7,12H,3-4,8H2,(H,23,24,26)/t12-/m0/s1
InChIKeyYQCCQJHRZFPXEJ-LBPRGKRZSA-N
MW407.38 g/mol
LogP3.32
Rot. Bonds4

About (3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

(3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118980943) has the molecular formula C17H12F3N5O2S and a molecular weight of 407.38 g/mol. Its IUPAC name is (3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID118980943
Molecular FormulaC17H12F3N5O2S
Molecular Weight407.38 g/mol
Exact Mass407.07
IUPAC Name(3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1OC(F)(F)F
InChIInChI=1S/C17H12F3N5O2S/c18-17(19,20)27-13-5-10(1-2-11(13)6-21)14-7-23-16(28-14)24-15(26)12-3-4-25(8-12)9-22/h1-2,5,7,12H,3-4,8H2,(H,23,24,26)/t12-/m0/s1
InChIKeyYQCCQJHRZFPXEJ-LBPRGKRZSA-N
XLogP3.32
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 118980943) is (3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is N#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1OC(F)(F)F.
What is the InChIKey of (3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is YQCCQJHRZFPXEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H12F3N5O2S/c18-17(19,20)27-13-5-10(1-2-11(13)6-21)14-7-23-16(28-14)24-15(26)12-3-4-25(8-12)9-22/h1-2,5,7,12H,3-4,8H2,(H,23,24,26)/t12-/m0/s1.
What are the key properties of (3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 407.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-[5-[4-cyano-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118980943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).