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

C15H16FN5O — CID 128982786

IUPAC4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C15H16FN5O/c1-22-13-5-14(15-18-9-19-20-15)21(8-13)7-11-4-12(16)3-2-10(11)6-17/h2-4,9,13-14H,5,7-8H2,1H3,(H,18,19,20)/t13-,14+/m1/s1
InChIKeyNOHUKADJQYGEGJ-KGLIPLIRSA-N
MW301.32 g/mol
LogP1.78
Rot. Bonds4

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

4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 128982786) has the molecular formula C15H16FN5O and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID128982786
Molecular FormulaC15H16FN5O
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC Name4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C15H16FN5O/c1-22-13-5-14(15-18-9-19-20-15)21(8-13)7-11-4-12(16)3-2-10(11)6-17/h2-4,9,13-14H,5,7-8H2,1H3,(H,18,19,20)/t13-,14+/m1/s1
InChIKeyNOHUKADJQYGEGJ-KGLIPLIRSA-N
XLogP1.78
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 128982786) is 4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2cc(F)ccc2C#N)C1.
What is the InChIKey of 4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is NOHUKADJQYGEGJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H16FN5O/c1-22-13-5-14(15-18-9-19-20-15)21(8-13)7-11-4-12(16)3-2-10(11)6-17/h2-4,9,13-14H,5,7-8H2,1H3,(H,18,19,20)/t13-,14+/m1/s1.
What are the key properties of 4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile?
4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 301.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 128982786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).