2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide

C22H25BrN4O4S — CID 56962769

IUPAC2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C22H25BrN4O4S/c1-24-22(29)21-18-12-17(14-4-5-14)20(26(10-3-11-28)32(2,30)31)13-19(18)25-27(21)16-8-6-15(23)7-9-16/h6-9,12-14,28H,3-5,10-11H2,1-2H3,(H,24,29)
InChIKeyYKUQIUYIIZRUPH-UHFFFAOYSA-N
MW521.44 g/mol
LogP3.17
Rot. Bonds8

About 2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide

2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide (PubChem CID 56962769) has the molecular formula C22H25BrN4O4S and a molecular weight of 521.44 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
PubChem CID56962769
Molecular FormulaC22H25BrN4O4S
Molecular Weight521.44 g/mol
Exact Mass520.08
IUPAC Name2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C22H25BrN4O4S/c1-24-22(29)21-18-12-17(14-4-5-14)20(26(10-3-11-28)32(2,30)31)13-19(18)25-27(21)16-8-6-15(23)7-9-16/h6-9,12-14,28H,3-5,10-11H2,1-2H3,(H,24,29)
InChIKeyYKUQIUYIIZRUPH-UHFFFAOYSA-N
XLogP3.17
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide (CID 56962769) is 2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The InChIKey is YKUQIUYIIZRUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4S/c1-24-22(29)21-18-12-17(14-4-5-14)20(26(10-3-11-28)32(2,30)31)13-19(18)25-27(21)16-8-6-15(23)7-9-16/h6-9,12-14,28H,3-5,10-11H2,1-2H3,(H,24,29).
What are the key properties of 2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide has a molecular weight of 521.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide is sourced from PubChem (CID 56962769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).