N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide

C17H18F4N6O — CID 118307985

IUPACN-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)[C@@](C)(F)CC3(F)F)c2)n1
InChIInChI=1S/C17H18F4N6O/c1-15(19)7-17(20,21)16(2,25-14(15)22)10-6-9(4-5-11(10)18)24-13(28)12-23-8-27(3)26-12/h4-6,8H,7H2,1-3H3,(H2,22,25)(H,24,28)/t15-,16+/m0/s1
InChIKeyZADSHEURMUBVAC-JKSUJKDBSA-N
MW398.36 g/mol
LogP2.55
Rot. Bonds3

About N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide

N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 118307985) has the molecular formula C17H18F4N6O and a molecular weight of 398.36 g/mol. Its IUPAC name is N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide
PubChem CID118307985
Molecular FormulaC17H18F4N6O
Molecular Weight398.36 g/mol
Exact Mass398.15
IUPAC NameN-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)[C@@](C)(F)CC3(F)F)c2)n1
InChIInChI=1S/C17H18F4N6O/c1-15(19)7-17(20,21)16(2,25-14(15)22)10-6-9(4-5-11(10)18)24-13(28)12-23-8-27(3)26-12/h4-6,8H,7H2,1-3H3,(H2,22,25)(H,24,28)/t15-,16+/m0/s1
InChIKeyZADSHEURMUBVAC-JKSUJKDBSA-N
XLogP2.55
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

N-(4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 686169
N-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 741078
2-oxo-2-{2-[2-(1H-1,2,4-triazol-1-yl)ethanimidoyl]hydrazino}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16195091
N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 822259
N-(3,5-dimethylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990151
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 44601554
N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide
CID 44601560
1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 45281067
N-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide
CID 45281074
N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1,4-dimethylimidazole-2-carboxamide
CID 118307952
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-4-bromo-1-methylimidazole-2-carboxamide
CID 118307976
N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-4-bromo-1-methylimidazole-2-carboxamide
CID 118307981

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide (CID 118307985) is N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide is Cn1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)[C@@](C)(F)CC3(F)F)c2)n1.
What is the InChIKey of N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is ZADSHEURMUBVAC-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H18F4N6O/c1-15(19)7-17(20,21)16(2,25-14(15)22)10-6-9(4-5-11(10)18)24-13(28)12-23-8-27(3)26-12/h4-6,8H,7H2,1-3H3,(H2,22,25)(H,24,28)/t15-,16+/m0/s1.
What are the key properties of N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide?
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 398.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 118307985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).