2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile

C21H21ClN4 — CID 176984888

IUPAC2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile
SMILESCC(C)c1ccc2nc([C@H]3CCN(c4ccc(C#N)c(Cl)c4)C3)[nH]c2c1
InChIInChI=1S/C21H21ClN4/c1-13(2)14-4-6-19-20(9-14)25-21(24-19)16-7-8-26(12-16)17-5-3-15(11-23)18(22)10-17/h3-6,9-10,13,16H,7-8,12H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyXQMHSBWNNURHLL-INIZCTEOSA-N
MW364.88 g/mol
LogP5.21
Rot. Bonds3

About 2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile

2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile (PubChem CID 176984888) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile
PubChem CID176984888
Molecular FormulaC21H21ClN4
Molecular Weight364.88 g/mol
Exact Mass364.15
IUPAC Name2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile
SMILESCC(C)c1ccc2nc([C@H]3CCN(c4ccc(C#N)c(Cl)c4)C3)[nH]c2c1
InChIInChI=1S/C21H21ClN4/c1-13(2)14-4-6-19-20(9-14)25-21(24-19)16-7-8-26(12-16)17-5-3-15(11-23)18(22)10-17/h3-6,9-10,13,16H,7-8,12H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyXQMHSBWNNURHLL-INIZCTEOSA-N
XLogP5.21
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperidin-4-yl-6-propan-2-yl-1H-benzimidazole
CID 18365254
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2-chloro-4-propan-2-ylbenzonitrile
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2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
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4-[3-(6-bromo-3-pyridinyl)pyrrolidin-1-yl]-2-chlorobenzonitrile;methanol
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2-chloro-4-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-1-yl]benzonitrile
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2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
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4-[2-(1-aminoethyl)morpholin-4-yl]-2-chlorobenzonitrile
CID 115315812
2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile
CID 51137025
4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 70960757
2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
CID 133465494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile (CID 176984888) is 2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile is CC(C)c1ccc2nc([C@H]3CCN(c4ccc(C#N)c(Cl)c4)C3)[nH]c2c1.
What is the InChIKey of 2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is XQMHSBWNNURHLL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN4/c1-13(2)14-4-6-19-20(9-14)25-21(24-19)16-7-8-26(12-16)17-5-3-15(11-23)18(22)10-17/h3-6,9-10,13,16H,7-8,12H2,1-2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 364.88 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3S)-3-(6-propan-2-yl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 176984888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).