2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile

C14H14FN5O — CID 167912207

IUPAC2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(c2cccc(F)c2C#N)C1
InChIInChI=1S/C14H14FN5O/c1-21-9-5-13(14-17-8-18-19-14)20(7-9)12-4-2-3-11(15)10(12)6-16/h2-4,8-9,13H,5,7H2,1H3,(H,17,18,19)/t9-,13+/m1/s1
InChIKeyUXUOUNNELIBTGW-RNCFNFMXSA-N
MW287.30 g/mol
LogP1.78
Rot. Bonds3

About 2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile

2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile (PubChem CID 167912207) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile
PubChem CID167912207
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(c2cccc(F)c2C#N)C1
InChIInChI=1S/C14H14FN5O/c1-21-9-5-13(14-17-8-18-19-14)20(7-9)12-4-2-3-11(15)10(12)6-16/h2-4,8-9,13H,5,7H2,1H3,(H,17,18,19)/t9-,13+/m1/s1
InChIKeyUXUOUNNELIBTGW-RNCFNFMXSA-N
XLogP1.78
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile (CID 167912207) is 2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(c2cccc(F)c2C#N)C1.
What is the InChIKey of 2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is UXUOUNNELIBTGW-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H14FN5O/c1-21-9-5-13(14-17-8-18-19-14)20(7-9)12-4-2-3-11(15)10(12)6-16/h2-4,8-9,13H,5,7H2,1H3,(H,17,18,19)/t9-,13+/m1/s1.
What are the key properties of 2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile?
2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 287.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 167912207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).