2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile

C16H18FN5O — CID 128982676

IUPAC2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C16H18FN5O/c1-10-19-16(21-20-10)15-6-13(23-2)9-22(15)8-11-3-4-12(7-18)14(17)5-11/h3-5,13,15H,6,8-9H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
InChIKeyBMHWACYKNALDDK-HIFRSBDPSA-N
MW315.35 g/mol
LogP2.09
Rot. Bonds4

About 2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile

2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 128982676) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID128982676
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C16H18FN5O/c1-10-19-16(21-20-10)15-6-13(23-2)9-22(15)8-11-3-4-12(7-18)14(17)5-11/h3-5,13,15H,6,8-9H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
InChIKeyBMHWACYKNALDDK-HIFRSBDPSA-N
XLogP2.09
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 128982676) is 2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile is CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2ccc(C#N)c(F)c2)C1.
What is the InChIKey of 2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is BMHWACYKNALDDK-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-10-19-16(21-20-10)15-6-13(23-2)9-22(15)8-11-3-4-12(7-18)14(17)5-11/h3-5,13,15H,6,8-9H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1.
What are the key properties of 2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile?
2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 315.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 128982676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).