N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C23H22BrFN4O2 — CID 16581228

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C23H22BrFN4O2/c1-14-12-15(24)6-11-19(14)27-21(30)13-26-23(31)22-18-4-2-3-5-20(18)29(28-22)17-9-7-16(25)8-10-17/h6-12H,2-5,13H2,1H3,(H,26,31)(H,27,30)
InChIKeyBCJKVEAKRRWMID-UHFFFAOYSA-N
MW485.36 g/mol
LogP4.33
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 16581228) has the molecular formula C23H22BrFN4O2 and a molecular weight of 485.36 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID16581228
Molecular FormulaC23H22BrFN4O2
Molecular Weight485.36 g/mol
Exact Mass484.09
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C23H22BrFN4O2/c1-14-12-15(24)6-11-19(14)27-21(30)13-26-23(31)22-18-4-2-3-5-20(18)29(28-22)17-9-7-16(25)8-10-17/h6-12H,2-5,13H2,1H3,(H,26,31)(H,27,30)
InChIKeyBCJKVEAKRRWMID-UHFFFAOYSA-N
XLogP4.33
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 16581228) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is BCJKVEAKRRWMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN4O2/c1-14-12-15(24)6-11-19(14)27-21(30)13-26-23(31)22-18-4-2-3-5-20(18)29(28-22)17-9-7-16(25)8-10-17/h6-12H,2-5,13H2,1H3,(H,26,31)(H,27,30).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 485.36 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 16581228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).