1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one

C22H20FN5O — CID 30328461

IUPAC1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(Nc3ccccc3F)nn(-c3nc4ccccc4[nH]3)c2C1
InChIInChI=1S/C22H20FN5O/c1-22(2)11-17-19(18(29)12-22)20(24-14-8-4-3-7-13(14)23)27-28(17)21-25-15-9-5-6-10-16(15)26-21/h3-10H,11-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyVJFWPCWVHMBMHT-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.79
Rot. Bonds3

About 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one

1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 30328461) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID30328461
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(Nc3ccccc3F)nn(-c3nc4ccccc4[nH]3)c2C1
InChIInChI=1S/C22H20FN5O/c1-22(2)11-17-19(18(29)12-22)20(24-14-8-4-3-7-13(14)23)27-28(17)21-25-15-9-5-6-10-16(15)26-21/h3-10H,11-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyVJFWPCWVHMBMHT-UHFFFAOYSA-N
XLogP4.79
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903759
1-(1H-benzimidazol-2-yl)-3-(2-chloro-4-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30328455
3-(2-fluoroanilino)-6,6-dimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one
CID 30326660
1-(1H-benzimidazol-2-yl)-3-(2-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903769
1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30327681
1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903781
1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
CID 43903760
1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30328867
1-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903767
3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 16652693
1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-(4-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 43903779
1-(1H-benzimidazol-2-yl)-3-(3,5-dichloroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903792

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 30328461) is 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2c(Nc3ccccc3F)nn(-c3nc4ccccc4[nH]3)c2C1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is VJFWPCWVHMBMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-22(2)11-17-19(18(29)12-22)20(24-14-8-4-3-7-13(14)23)27-28(17)21-25-15-9-5-6-10-16(15)26-21/h3-10H,11-12H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 389.43 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 30328461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).