3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile

C17H17FN5P — CID 138646648

IUPAC3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile
SMILESCPN(C)c1cc(Nc2ccc(C#N)cc2F)cc2c1ncn2C
InChIInChI=1S/C17H17FN5P/c1-22-10-20-17-15(22)7-12(8-16(17)23(2)24-3)21-14-5-4-11(9-19)6-13(14)18/h4-8,10,21,24H,1-3H3
InChIKeyXCZQWRISBRSVJE-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.99
Rot. Bonds4

About 3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile

3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile (PubChem CID 138646648) has the molecular formula C17H17FN5P and a molecular weight of 341.33 g/mol. Its IUPAC name is 3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile
PubChem CID138646648
Molecular FormulaC17H17FN5P
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile
SMILESCPN(C)c1cc(Nc2ccc(C#N)cc2F)cc2c1ncn2C
InChIInChI=1S/C17H17FN5P/c1-22-10-20-17-15(22)7-12(8-16(17)23(2)24-3)21-14-5-4-11(9-19)6-13(14)18/h4-8,10,21,24H,1-3H3
InChIKeyXCZQWRISBRSVJE-UHFFFAOYSA-N
XLogP3.99
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile
CID 157075572
4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile
CID 118246150
4-(2,2-dimethylhydrazinyl)-3-fluorobenzonitrile
CID 83015429
3-fluoro-4-(pyridin-3-ylamino)benzonitrile
CID 43657005
3-fluoro-4-(3-fluoro-4-methylanilino)benzonitrile
CID 43657209
4-[(4-amino-1-methylimidazo[4,5-c]pyridin-6-yl)amino]-3-ethylbenzonitrile
CID 145234585
3-fluoro-4-(3-fluoroanilino)benzonitrile
CID 43657175
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
4-(2,3-dihydro-1H-inden-5-ylamino)-3-fluorobenzonitrile
CID 43657118
4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile
CID 105368036
3-fluoro-4-(3-iodoanilino)benzonitrile
CID 43657311
4-[(4-amino-1-methylimidazo[4,5-c]pyridin-6-yl)methylamino]-3-ethylbenzonitrile
CID 126485149

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile (CID 138646648) is 3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile is CPN(C)c1cc(Nc2ccc(C#N)cc2F)cc2c1ncn2C.
What is the InChIKey of 3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile?
The InChIKey is XCZQWRISBRSVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN5P/c1-22-10-20-17-15(22)7-12(8-16(17)23(2)24-3)21-14-5-4-11(9-19)6-13(14)18/h4-8,10,21,24H,1-3H3.
What are the key properties of 3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile?
3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile has a molecular weight of 341.33 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile is sourced from PubChem (CID 138646648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).