6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide

C40H30Br2N8O4S2 — CID 157177845

IUPAC6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(Br)s4)cc3)ccc12.CNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(Br)s4)cc3)ccc12
InChIInChI=1S/2C20H15BrN4O2S/c2*1-22-20(27)18-14-7-4-12(10-15(14)24-25-18)11-2-5-13(6-3-11)23-19(26)16-8-9-17(21)28-16/h2*2-10H,1H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyAOFMXKHPKTUTMR-UHFFFAOYSA-N
MW910.67 g/mol
LogP9.33
Rot. Bonds8

About 6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide

6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide (PubChem CID 157177845) has the molecular formula C40H30Br2N8O4S2 and a molecular weight of 910.67 g/mol. Its IUPAC name is 6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide
PubChem CID157177845
Molecular FormulaC40H30Br2N8O4S2
Molecular Weight910.67 g/mol
Exact Mass908.02
IUPAC Name6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(Br)s4)cc3)ccc12.CNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(Br)s4)cc3)ccc12
InChIInChI=1S/2C20H15BrN4O2S/c2*1-22-20(27)18-14-7-4-12(10-15(14)24-25-18)11-2-5-13(6-3-11)23-19(26)16-8-9-17(21)28-16/h2*2-10H,1H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyAOFMXKHPKTUTMR-UHFFFAOYSA-N
XLogP9.33
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.67
LogP ≤ 59.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-indazole-3-carboxamide
CID 46235620
6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide
CID 46235475
6-[4-(1-benzothiophene-2-carbonylamino)phenyl]-N-(2-morpholin-4-ylethyl)-1H-indazole-3-carboxamide
CID 46235476
N-[5-(4-acetylpiperazine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-1-benzothiophene-2-carboxamide
CID 56847650
N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 56847653
6-[4-(1-benzothiophene-2-carbonylamino)phenyl]-N-methyl-1H-indazole-3-carboxamide
CID 68622776
6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide
CID 68623655
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide
CID 68996671
N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide
CID 68996676
N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 68997003
N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 68997005
N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 68997006

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide?
The IUPAC name of 6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide (CID 157177845) is 6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide?
The canonical SMILES for 6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide is CNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(Br)s4)cc3)ccc12.CNC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc(Br)s4)cc3)ccc12.
What is the InChIKey of 6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide?
The InChIKey is AOFMXKHPKTUTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15BrN4O2S/c2*1-22-20(27)18-14-7-4-12(10-15(14)24-25-18)11-2-5-13(6-3-11)23-19(26)16-8-9-17(21)28-16/h2*2-10H,1H3,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of 6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide?
6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide has a molecular weight of 910.67 g/mol, XLogP of 9.33, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-bromothiophene-2-carbonyl)amino]phenyl]-N-methyl-1H-indazole-3-carboxamide is sourced from PubChem (CID 157177845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).