(6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone

C29H23BrN6OS — CID 145260362

IUPAC(6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone
SMILESCNc1c(C(=O)c2cc3ccc(Br)cc3n2Sc2ccccc2)cnn1-c1ccc2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C29H23BrN6OS/c1-31-29-22(16-32-35(29)20-11-12-23-24(15-20)34-28(33-23)17-7-8-17)27(37)26-13-18-9-10-19(30)14-25(18)36(26)38-21-5-3-2-4-6-21/h2-6,9-17,31H,7-8H2,1H3,(H,33,34)
InChIKeyQSHBNNQSDOCWAH-UHFFFAOYSA-N
MW583.52 g/mol
LogP7.17
Rot. Bonds7

About (6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone

(6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone (PubChem CID 145260362) has the molecular formula C29H23BrN6OS and a molecular weight of 583.52 g/mol. Its IUPAC name is (6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone
PubChem CID145260362
Molecular FormulaC29H23BrN6OS
Molecular Weight583.52 g/mol
Exact Mass582.08
IUPAC Name(6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone
SMILESCNc1c(C(=O)c2cc3ccc(Br)cc3n2Sc2ccccc2)cnn1-c1ccc2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C29H23BrN6OS/c1-31-29-22(16-32-35(29)20-11-12-23-24(15-20)34-28(33-23)17-7-8-17)27(37)26-13-18-9-10-19(30)14-25(18)36(26)38-21-5-3-2-4-6-21/h2-6,9-17,31H,7-8H2,1H3,(H,33,34)
InChIKeyQSHBNNQSDOCWAH-UHFFFAOYSA-N
XLogP7.17
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone
CID 126608467
[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-(1-ethylpyrazol-4-yl)-1H-inden-2-yl]methanone
CID 159399332
1-(2-cyclopentyl-3H-benzimidazol-5-yl)propan-1-one
CID 82497253
4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052773
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone
CID 46589786
4-(1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 116985498
(2-bromophenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 108756879
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 50939487
6-bromo-2-(4-butylcyclohexyl)-1H-benzimidazole
CID 64722722
[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
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 35348941

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone?
The IUPAC name of (6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone (CID 145260362) is (6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone.
What is the SMILES notation for (6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone?
The canonical SMILES for (6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone is CNc1c(C(=O)c2cc3ccc(Br)cc3n2Sc2ccccc2)cnn1-c1ccc2nc(C3CC3)[nH]c2c1.
What is the InChIKey of (6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone?
The InChIKey is QSHBNNQSDOCWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN6OS/c1-31-29-22(16-32-35(29)20-11-12-23-24(15-20)34-28(33-23)17-7-8-17)27(37)26-13-18-9-10-19(30)14-25(18)36(26)38-21-5-3-2-4-6-21/h2-6,9-17,31H,7-8H2,1H3,(H,33,34).
What are the key properties of (6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone?
(6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone has a molecular weight of 583.52 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone is sourced from PubChem (CID 145260362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).