2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile

C15H16ClN5 — CID 154767760

IUPAC2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile
SMILESCn1cncc1[C@@H]1CN(c2cccc(Cl)c2C#N)C[C@H]1N
InChIInChI=1S/C15H16ClN5/c1-20-9-19-6-15(20)11-7-21(8-13(11)18)14-4-2-3-12(16)10(14)5-17/h2-4,6,9,11,13H,7-8,18H2,1H3/t11-,13-/m1/s1
InChIKeyUPRZDTWDUKVFKS-DGCLKSJQSA-N
MW301.78 g/mol
LogP1.88
Rot. Bonds2

About 2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile

2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile (PubChem CID 154767760) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile
PubChem CID154767760
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile
SMILESCn1cncc1[C@@H]1CN(c2cccc(Cl)c2C#N)C[C@H]1N
InChIInChI=1S/C15H16ClN5/c1-20-9-19-6-15(20)11-7-21(8-13(11)18)14-4-2-3-12(16)10(14)5-17/h2-4,6,9,11,13H,7-8,18H2,1H3/t11-,13-/m1/s1
InChIKeyUPRZDTWDUKVFKS-DGCLKSJQSA-N
XLogP1.88
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile?
The IUPAC name of 2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile (CID 154767760) is 2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile is Cn1cncc1[C@@H]1CN(c2cccc(Cl)c2C#N)C[C@H]1N.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile?
The InChIKey is UPRZDTWDUKVFKS-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-20-9-19-6-15(20)11-7-21(8-13(11)18)14-4-2-3-12(16)10(14)5-17/h2-4,6,9,11,13H,7-8,18H2,1H3/t11-,13-/m1/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile?
2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile has a molecular weight of 301.78 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-6-chlorobenzonitrile is sourced from PubChem (CID 154767760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).