(2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile

C22H17FN4O — CID 97003415

IUPAC(2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H17FN4O/c1-13-11-15(14(2)27(13)20-10-6-3-7-17(20)23)21(28)16(12-24)22-25-18-8-4-5-9-19(18)26-22/h3-11,16H,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyLRYLKSMIHXAVQC-INIZCTEOSA-N
MW372.40 g/mol
LogP4.60
Rot. Bonds4

About (2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile

(2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile (PubChem CID 97003415) has the molecular formula C22H17FN4O and a molecular weight of 372.40 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
PubChem CID97003415
Molecular FormulaC22H17FN4O
Molecular Weight372.40 g/mol
Exact Mass372.14
IUPAC Name(2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H17FN4O/c1-13-11-15(14(2)27(13)20-10-6-3-7-17(20)23)21(28)16(12-24)22-25-18-8-4-5-9-19(18)26-22/h3-11,16H,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyLRYLKSMIHXAVQC-INIZCTEOSA-N
XLogP4.60
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

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(2R)-2-(1H-benzimidazol-2-yl)-3-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)-3-oxopropanenitrile
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(2R)-2-(1H-benzimidazol-2-yl)-3-(7-bromo-5-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile (CID 97003415) is (2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile is Cc1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1F.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The InChIKey is LRYLKSMIHXAVQC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17FN4O/c1-13-11-15(14(2)27(13)20-10-6-3-7-17(20)23)21(28)16(12-24)22-25-18-8-4-5-9-19(18)26-22/h3-11,16H,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
(2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile has a molecular weight of 372.40 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-benzimidazol-2-yl)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 97003415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).