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

C23H21F3N4O2 — CID 55502618

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCNC(=O)C(NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1ccc(F)c(F)c1
InChIInChI=1S/C23H21F3N4O2/c1-27-22(31)20(13-6-11-17(25)18(26)12-13)28-23(32)21-16-4-2-3-5-19(16)30(29-21)15-9-7-14(24)8-10-15/h6-12,20H,2-5H2,1H3,(H,27,31)(H,28,32)
InChIKeyAUEMKGFMAUBNHV-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.39
Rot. Bonds5

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

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 55502618) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID55502618
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCNC(=O)C(NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1ccc(F)c(F)c1
InChIInChI=1S/C23H21F3N4O2/c1-27-22(31)20(13-6-11-17(25)18(26)12-13)28-23(32)21-16-4-2-3-5-19(16)30(29-21)15-9-7-14(24)8-10-15/h6-12,20H,2-5H2,1H3,(H,27,31)(H,28,32)
InChIKeyAUEMKGFMAUBNHV-UHFFFAOYSA-N
XLogP3.39
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-(3,4-difluorophenyl)-2-(methylamino)-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

Related Compounds

Berotralstat
CID 137528262
N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Adb-butinaca
CID 155907792
(3H)granisetron
CID 3510
5F-Cumyl-PINACA
CID 86274158
AB-Chminaca
CID 44206133
Granisetron (JAN/USAN/INN)
CID 5284566
Amb-fubinaca
CID 119026173
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
methyl (1-(5-fluoropentyl)-1H-indazole-3-carbonyl)valinate
CID 119025812
MDMB-Fubinaca
CID 119025665

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 55502618) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CNC(=O)C(NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is AUEMKGFMAUBNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-27-22(31)20(13-6-11-17(25)18(26)12-13)28-23(32)21-16-4-2-3-5-19(16)30(29-21)15-9-7-14(24)8-10-15/h6-12,20H,2-5H2,1H3,(H,27,31)(H,28,32).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 55502618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).