6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one

C22H25FN6O — CID 177184689

IUPAC6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
SMILESCC(C)c1cc(Nc2cc(F)c(-c3cnn(C)c3)cc2N)cc2c1n(C)c(=O)n2C
InChIInChI=1S/C22H25FN6O/c1-12(2)15-6-14(7-20-21(15)29(5)22(30)28(20)4)26-19-9-17(23)16(8-18(19)24)13-10-25-27(3)11-13/h6-12,26H,24H2,1-5H3
InChIKeyFHLZHWBRXWBJPJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.87
Rot. Bonds4

About 6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one

6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one (PubChem CID 177184689) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
PubChem CID177184689
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
SMILESCC(C)c1cc(Nc2cc(F)c(-c3cnn(C)c3)cc2N)cc2c1n(C)c(=O)n2C
InChIInChI=1S/C22H25FN6O/c1-12(2)15-6-14(7-20-21(15)29(5)22(30)28(20)4)26-19-9-17(23)16(8-18(19)24)13-10-25-27(3)11-13/h6-12,26H,24H2,1-5H3
InChIKeyFHLZHWBRXWBJPJ-UHFFFAOYSA-N
XLogP3.87
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[6-fluoro-2-(2-fluoropropan-2-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
CID 177184686
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
CID 177184658
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one
CID 177184765
4-(2-fluoro-3-propan-2-ylphenyl)-1-methylpyrazole
CID 121383013
2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline
CID 165495372
4-(2-fluoro-5-propan-2-ylphenyl)-1-methylpyrazole
CID 121383038
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one
CID 177184912
4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 177184851
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[methyl(propan-2-yl)amino]benzimidazol-2-one
CID 177184863
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-fluorophenyl)-1,3-dimethylbenzimidazol-2-one
CID 177184737
4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile
CID 121383010
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one
CID 177184799

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one (CID 177184689) is 6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one is CC(C)c1cc(Nc2cc(F)c(-c3cnn(C)c3)cc2N)cc2c1n(C)c(=O)n2C.
What is the InChIKey of 6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one?
The InChIKey is FHLZHWBRXWBJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-12(2)15-6-14(7-20-21(15)29(5)22(30)28(20)4)26-19-9-17(23)16(8-18(19)24)13-10-25-27(3)11-13/h6-12,26H,24H2,1-5H3.
What are the key properties of 6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one?
6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one has a molecular weight of 408.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 177184689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).