N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide

C25H24FN3O — CID 95073157

IUPACN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc3cnn(Cc4ccc(F)cc4)c3c2)cc1C
InChIInChI=1S/C25H24FN3O/c1-16-4-7-20(12-17(16)2)18(3)28-25(30)21-8-9-22-14-27-29(24(22)13-21)15-19-5-10-23(26)11-6-19/h4-14,18H,15H2,1-3H3,(H,28,30)/t18-/m1/s1
InChIKeySIBHUEYUZAYHMV-GOSISDBHSA-N
MW401.49 g/mol
LogP5.33
Rot. Bonds5

About N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide

N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide (PubChem CID 95073157) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide
PubChem CID95073157
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC NameN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc3cnn(Cc4ccc(F)cc4)c3c2)cc1C
InChIInChI=1S/C25H24FN3O/c1-16-4-7-20(12-17(16)2)18(3)28-25(30)21-8-9-22-14-27-29(24(22)13-21)15-19-5-10-23(26)11-6-19/h4-14,18H,15H2,1-3H3,(H,28,30)/t18-/m1/s1
InChIKeySIBHUEYUZAYHMV-GOSISDBHSA-N
XLogP5.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)ethyl]indazole-6-carboxamide
CID 53084611
1-[(4-fluorophenyl)methyl]-N-[(1S)-1-phenylethyl]indazole-6-carboxamide
CID 95073144
1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]indazole-6-carboxamide
CID 95073114
1-[(4-fluorophenyl)methyl]-N-[(2R)-4-phenylbutan-2-yl]indazole-6-carboxamide
CID 95073148
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(3-methoxyphenyl)methyl]indazole-6-carboxamide
CID 95073131
N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[(3-methoxyphenyl)methyl]indazole-6-carboxamide
CID 95073124
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-[(3-methoxyphenyl)methyl]indazole-6-carboxamide
CID 95073129
1-[(3-chlorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]indazole-6-carboxamide
CID 95073206
N-[(3-bromophenyl)methyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide
CID 53084695
1-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)indazole-6-carboxamide
CID 53084634
1-[(4-fluorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]indazole-6-carboxamide
CID 53012805
6-bromo-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]naphthalene-2-carboxamide
CID 67105818

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide (CID 95073157) is N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide is Cc1ccc([C@@H](C)NC(=O)c2ccc3cnn(Cc4ccc(F)cc4)c3c2)cc1C.
What is the InChIKey of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide?
The InChIKey is SIBHUEYUZAYHMV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-16-4-7-20(12-17(16)2)18(3)28-25(30)21-8-9-22-14-27-29(24(22)13-21)15-19-5-10-23(26)11-6-19/h4-14,18H,15H2,1-3H3,(H,28,30)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide?
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide is sourced from PubChem (CID 95073157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).