5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile

C16H17ClN4O — CID 154765197

IUPAC5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile
SMILESCO[C@@H]1CC(c2ncc[nH]2)N(Cc2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C16H17ClN4O/c1-22-14-7-15(16-19-4-5-20-16)21(10-14)9-11-2-3-13(17)6-12(11)8-18/h2-6,14-15H,7,9-10H2,1H3,(H,19,20)/t14-,15?/m1/s1
InChIKeyIJNNAMDVZQSKDP-GICMACPYSA-N
MW316.79 g/mol
LogP2.90
Rot. Bonds4

About 5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile

5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 154765197) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile
PubChem CID154765197
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile
SMILESCO[C@@H]1CC(c2ncc[nH]2)N(Cc2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C16H17ClN4O/c1-22-14-7-15(16-19-4-5-20-16)21(10-14)9-11-2-3-13(17)6-12(11)8-18/h2-6,14-15H,7,9-10H2,1H3,(H,19,20)/t14-,15?/m1/s1
InChIKeyIJNNAMDVZQSKDP-GICMACPYSA-N
XLogP2.90
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile (CID 154765197) is 5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile is CO[C@@H]1CC(c2ncc[nH]2)N(Cc2ccc(Cl)cc2C#N)C1.
What is the InChIKey of 5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is IJNNAMDVZQSKDP-GICMACPYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-22-14-7-15(16-19-4-5-20-16)21(10-14)9-11-2-3-13(17)6-12(11)8-18/h2-6,14-15H,7,9-10H2,1H3,(H,19,20)/t14-,15?/m1/s1.
What are the key properties of 5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile?
5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 316.79 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 154765197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).