(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

C21H19FN4O — CID 126394392

IUPAC(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc2nc(/C(C#N)=C\c3ccc(N4CCCC4)c(F)c3)[nH]c2c1
InChIInChI=1S/C21H19FN4O/c1-27-16-5-6-18-19(12-16)25-21(24-18)15(13-23)10-14-4-7-20(17(22)11-14)26-8-2-3-9-26/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25)/b15-10-
InChIKeyATSHYLNONJSQCH-GDNBJRDFSA-N
MW362.41 g/mol
LogP4.37
Rot. Bonds4

About (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126394392) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID126394392
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc2nc(/C(C#N)=C\c3ccc(N4CCCC4)c(F)c3)[nH]c2c1
InChIInChI=1S/C21H19FN4O/c1-27-16-5-6-18-19(12-16)25-21(24-18)15(13-23)10-14-4-7-20(17(22)11-14)26-8-2-3-9-26/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25)/b15-10-
InChIKeyATSHYLNONJSQCH-GDNBJRDFSA-N
XLogP4.37
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398011
(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395590
(Z)-3-(3-chlorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398296
2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 3410416
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 126396585
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395813
(Z)-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126396847
(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126394370
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126396145
(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395949

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126394392) is (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1ccc2nc(/C(C#N)=C\c3ccc(N4CCCC4)c(F)c3)[nH]c2c1.
What is the InChIKey of (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is ATSHYLNONJSQCH-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-27-16-5-6-18-19(12-16)25-21(24-18)15(13-23)10-14-4-7-20(17(22)11-14)26-8-2-3-9-26/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25)/b15-10-.
What are the key properties of (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 362.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126394392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).