[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone

C28H21FN6O3S — CID 126608467

IUPAC[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone
SMILESNc1c(C(=O)c2cc3ccc(F)cc3n2S(=O)(=O)c2ccccc2)cnn1-c1ccc2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C28H21FN6O3S/c29-18-9-8-17-12-25(35(24(17)13-18)39(37,38)20-4-2-1-3-5-20)26(36)21-15-31-34(27(21)30)19-10-11-22-23(14-19)33-28(32-22)16-6-7-16/h1-5,8-16H,6-7,30H2,(H,32,33)
InChIKeyXZEDQNSVIXKFRQ-UHFFFAOYSA-N
MW540.58 g/mol
LogP4.77
Rot. Bonds6

About [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone

[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone (PubChem CID 126608467) has the molecular formula C28H21FN6O3S and a molecular weight of 540.58 g/mol. Its IUPAC name is [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone
PubChem CID126608467
Molecular FormulaC28H21FN6O3S
Molecular Weight540.58 g/mol
Exact Mass540.14
IUPAC Name[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone
SMILESNc1c(C(=O)c2cc3ccc(F)cc3n2S(=O)(=O)c2ccccc2)cnn1-c1ccc2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C28H21FN6O3S/c29-18-9-8-17-12-25(35(24(17)13-18)39(37,38)20-4-2-1-3-5-20)26(36)21-15-31-34(27(21)30)19-10-11-22-23(14-19)33-28(32-22)16-6-7-16/h1-5,8-16H,6-7,30H2,(H,32,33)
InChIKeyXZEDQNSVIXKFRQ-UHFFFAOYSA-N
XLogP4.77
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone
CID 159296700
[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid
CID 162240207
(6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone
CID 145260362
[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(1-ethylpyrazol-4-yl)-1H-inden-2-yl]methanone
CID 159399332
[5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone
CID 118138233
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(3-fluorophenyl)-1H-indol-2-yl]methanone
CID 66556590
3-(6-fluoro-1H-benzimidazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551613
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone
CID 22262810
(2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone
CID 66587653
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone
CID 137359031
[5-amino-1-(2-propan-2-yl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(1H-indol-2-yl)methanone
CID 66555065
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-quinolin-6-ylmethanone
CID 50939226

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone?
The IUPAC name of [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone (CID 126608467) is [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone is Nc1c(C(=O)c2cc3ccc(F)cc3n2S(=O)(=O)c2ccccc2)cnn1-c1ccc2nc(C3CC3)[nH]c2c1.
What is the InChIKey of [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone?
The InChIKey is XZEDQNSVIXKFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O3S/c29-18-9-8-17-12-25(35(24(17)13-18)39(37,38)20-4-2-1-3-5-20)26(36)21-15-31-34(27(21)30)19-10-11-22-23(14-19)33-28(32-22)16-6-7-16/h1-5,8-16H,6-7,30H2,(H,32,33).
What are the key properties of [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone?
[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone has a molecular weight of 540.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone is sourced from PubChem (CID 126608467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).