2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile

C15H15FN4O — CID 167933607

IUPAC2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile
SMILESCO[C@@H]1CC(c2ncc[nH]2)N(c2cccc(F)c2C#N)C1
InChIInChI=1S/C15H15FN4O/c1-21-10-7-14(15-18-5-6-19-15)20(9-10)13-4-2-3-12(16)11(13)8-17/h2-6,10,14H,7,9H2,1H3,(H,18,19)/t10-,14?/m1/s1
InChIKeyWHLKMNJEXRNLBL-IAPIXIRKSA-N
MW286.31 g/mol
LogP2.39
Rot. Bonds3

About 2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile

2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile (PubChem CID 167933607) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile
PubChem CID167933607
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile
SMILESCO[C@@H]1CC(c2ncc[nH]2)N(c2cccc(F)c2C#N)C1
InChIInChI=1S/C15H15FN4O/c1-21-10-7-14(15-18-5-6-19-15)20(9-10)13-4-2-3-12(16)11(13)8-17/h2-6,10,14H,7,9H2,1H3,(H,18,19)/t10-,14?/m1/s1
InChIKeyWHLKMNJEXRNLBL-IAPIXIRKSA-N
XLogP2.39
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile (CID 167933607) is 2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile is CO[C@@H]1CC(c2ncc[nH]2)N(c2cccc(F)c2C#N)C1.
What is the InChIKey of 2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile?
The InChIKey is WHLKMNJEXRNLBL-IAPIXIRKSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-21-10-7-14(15-18-5-6-19-15)20(9-10)13-4-2-3-12(16)11(13)8-17/h2-6,10,14H,7,9H2,1H3,(H,18,19)/t10-,14?/m1/s1.
What are the key properties of 2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile?
2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile has a molecular weight of 286.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 167933607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).