N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide

C25H22ClFN4O2 — CID 134522119

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)C(N)=O
InChIInChI=1S/C25H22ClFN4O2/c1-14(2)22(24(28)32)29-25(33)15-7-12-19-21(13-15)31(17-10-8-16(27)9-11-17)30-23(19)18-5-3-4-6-20(18)26/h3-14,22H,1-2H3,(H2,28,32)(H,29,33)
InChIKeyDJAJMZKSTOWNGX-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.72
Rot. Bonds6

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide (PubChem CID 134522119) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide
PubChem CID134522119
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)C(N)=O
InChIInChI=1S/C25H22ClFN4O2/c1-14(2)22(24(28)32)29-25(33)15-7-12-19-21(13-15)31(17-10-8-16(27)9-11-17)30-23(19)18-5-3-4-6-20(18)26/h3-14,22H,1-2H3,(H2,28,32)(H,29,33)
InChIKeyDJAJMZKSTOWNGX-UHFFFAOYSA-N
XLogP4.72
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide (CID 134522119) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide is CC(C)C(NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The InChIKey is DJAJMZKSTOWNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c1-14(2)22(24(28)32)29-25(33)15-7-12-19-21(13-15)31(17-10-8-16(27)9-11-17)30-23(19)18-5-3-4-6-20(18)26/h3-14,22H,1-2H3,(H2,28,32)(H,29,33).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide has a molecular weight of 464.93 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide is sourced from PubChem (CID 134522119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).