3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile

C15H13F2N5O2 — CID 167968870

IUPAC3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
SMILESCO[C@@H]1CN(C(=O)c2c(F)cc(C#N)cc2F)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C15H13F2N5O2/c1-24-13-7-22(6-9(13)12-5-19-21-20-12)15(23)14-10(16)2-8(4-18)3-11(14)17/h2-3,5,9,13H,6-7H2,1H3,(H,19,20,21)/t9-,13+/m0/s1
InChIKeyJYBTVYLLUNJJQA-TVQRCGJNSA-N
MW333.30 g/mol
LogP1.21
Rot. Bonds3

About 3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile

3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 167968870) has the molecular formula C15H13F2N5O2 and a molecular weight of 333.30 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID167968870
Molecular FormulaC15H13F2N5O2
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
SMILESCO[C@@H]1CN(C(=O)c2c(F)cc(C#N)cc2F)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C15H13F2N5O2/c1-24-13-7-22(6-9(13)12-5-19-21-20-12)15(23)14-10(16)2-8(4-18)3-11(14)17/h2-3,5,9,13H,6-7H2,1H3,(H,19,20,21)/t9-,13+/m0/s1
InChIKeyJYBTVYLLUNJJQA-TVQRCGJNSA-N
XLogP1.21
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile (CID 167968870) is 3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile is CO[C@@H]1CN(C(=O)c2c(F)cc(C#N)cc2F)C[C@H]1c1cn[nH]n1.
What is the InChIKey of 3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is JYBTVYLLUNJJQA-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H13F2N5O2/c1-24-13-7-22(6-9(13)12-5-19-21-20-12)15(23)14-10(16)2-8(4-18)3-11(14)17/h2-3,5,9,13H,6-7H2,1H3,(H,19,20,21)/t9-,13+/m0/s1.
What are the key properties of 3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 333.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 167968870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).