2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide

C26H32BrN5O4S — CID 69249998

IUPAC2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide
SMILESCCCC(=O)NCCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C26H32BrN5O4S/c1-4-6-24(33)29-13-5-14-31(37(3,35)36)23-16-22-21(15-20(23)17-7-8-17)25(26(34)28-2)32(30-22)19-11-9-18(27)10-12-19/h9-12,15-17H,4-8,13-14H2,1-3H3,(H,28,34)(H,29,33)
InChIKeyVVQAAUSRRGGPGO-UHFFFAOYSA-N
MW590.54 g/mol
LogP4.10
Rot. Bonds11

About 2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide

2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide (PubChem CID 69249998) has the molecular formula C26H32BrN5O4S and a molecular weight of 590.54 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide
PubChem CID69249998
Molecular FormulaC26H32BrN5O4S
Molecular Weight590.54 g/mol
Exact Mass589.14
IUPAC Name2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide
SMILESCCCC(=O)NCCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C26H32BrN5O4S/c1-4-6-24(33)29-13-5-14-31(37(3,35)36)23-16-22-21(15-20(23)17-7-8-17)25(26(34)28-2)32(30-22)19-11-9-18(27)10-12-19/h9-12,15-17H,4-8,13-14H2,1-3H3,(H,28,34)(H,29,33)
InChIKeyVVQAAUSRRGGPGO-UHFFFAOYSA-N
XLogP4.10
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide (CID 69249998) is 2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide is CCCC(=O)NCCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O.
What is the InChIKey of 2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide?
The InChIKey is VVQAAUSRRGGPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O4S/c1-4-6-24(33)29-13-5-14-31(37(3,35)36)23-16-22-21(15-20(23)17-7-8-17)25(26(34)28-2)32(30-22)19-11-9-18(27)10-12-19/h9-12,15-17H,4-8,13-14H2,1-3H3,(H,28,34)(H,29,33).
What are the key properties of 2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide?
2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide has a molecular weight of 590.54 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-[3-(butanoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide is sourced from PubChem (CID 69249998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).