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

C26H32BrN5O5S — CID 69250184

IUPAC2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)CCOC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C26H32BrN5O5S/c1-28-26(34)25-21-15-20(17-5-6-17)23(16-22(21)30-32(25)19-9-7-18(27)8-10-19)31(38(3,35)36)13-4-12-29-24(33)11-14-37-2/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,28,34)(H,29,33)
InChIKeyKYIXJVRTDDRAHB-UHFFFAOYSA-N
MW606.54 g/mol
LogP3.33
Rot. Bonds12

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

2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide (PubChem CID 69250184) has the molecular formula C26H32BrN5O5S and a molecular weight of 606.54 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
PubChem CID69250184
Molecular FormulaC26H32BrN5O5S
Molecular Weight606.54 g/mol
Exact Mass605.13
IUPAC Name2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)CCOC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C26H32BrN5O5S/c1-28-26(34)25-21-15-20(17-5-6-17)23(16-22(21)30-32(25)19-9-7-18(27)8-10-19)31(38(3,35)36)13-4-12-29-24(33)11-14-37-2/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,28,34)(H,29,33)
InChIKeyKYIXJVRTDDRAHB-UHFFFAOYSA-N
XLogP3.33
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate
CID 67962379
2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]indazole-3-carboxamide
CID 56962453
6-[3-(cyclopropanecarbonylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)indazole-3-carboxamide
CID 69252324
6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
CID 86699003
2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 56962854
6-[3-aminopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide;2-(4-bromophenyl)-6-[3-(2-chloroethylcarbamoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide;2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[3-(2-oxoimidazolidin-1-yl)propyl]amino]indazole-3-carboxamide
CID 158795628
1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate
CID 87428229
2-(4-chlorophenyl)-5-cyclopropyl-6-[2-(3-hydroxyazetidin-1-yl)ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
CID 71768584
5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 67512363
5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide
CID 56962929
tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate
CID 71768611
N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide
CID 123575582

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide (CID 69250184) is 2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)CCOC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide?
The InChIKey is KYIXJVRTDDRAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O5S/c1-28-26(34)25-21-15-20(17-5-6-17)23(16-22(21)30-32(25)19-9-7-18(27)8-10-19)31(38(3,35)36)13-4-12-29-24(33)11-14-37-2/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,28,34)(H,29,33).
What are the key properties of 2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide?
2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide has a molecular weight of 606.54 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide is sourced from PubChem (CID 69250184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).