2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate

C35H32F6N6O6 — CID 158095530

IUPAC2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate
SMILESCc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1N=[N+]=[N-].Cc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H21F3N2O4.C15H11F3N4O2/c1-12-16(25-18(27)29-19(2,3)4)8-13(11-24-12)9-17(26)14-6-5-7-15(10-14)28-20(21,22)23;1-9-13(21-22-19)5-10(8-20-9)6-14(23)11-3-2-4-12(7-11)24-15(16,17)18/h5-8,10-11H,9H2,1-4H3,(H,25,27);2-5,7-8H,6H2,1H3
InChIKeyFOPRMIVAKCPEGL-UHFFFAOYSA-N
MW746.67 g/mol
LogP9.72
Rot. Bonds10

About 2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate

2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate (PubChem CID 158095530) has the molecular formula C35H32F6N6O6 and a molecular weight of 746.67 g/mol. Its IUPAC name is 2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Name2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate
PubChem CID158095530
Molecular FormulaC35H32F6N6O6
Molecular Weight746.67 g/mol
Exact Mass746.23
IUPAC Name2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate
SMILESCc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1N=[N+]=[N-].Cc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H21F3N2O4.C15H11F3N4O2/c1-12-16(25-18(27)29-19(2,3)4)8-13(11-24-12)9-17(26)14-6-5-7-15(10-14)28-20(21,22)23;1-9-13(21-22-19)5-10(8-20-9)6-14(23)11-3-2-4-12(7-11)24-15(16,17)18/h5-8,10-11H,9H2,1-4H3,(H,25,27);2-5,7-8H,6H2,1H3
InChIKeyFOPRMIVAKCPEGL-UHFFFAOYSA-N
XLogP9.72
TPSA165.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.67
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate 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

2-(3-methoxyphenyl)-N-pyridin-3-ylquinoline-4-carboxamide
CID 1012146
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-methoxyphenyl)pyridine-2-carboxamide
CID 46179394
5-(6-methoxy-3-pyridinyl)-6-phenyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 172434071
(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-[3-(trifluoromethoxy)benzoyl]piperazin-2-yl]ethyl]-3-pyridyl]propanamide
CID 117845852
tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-(pyridine-2-carbonylamino)phenyl]ethyl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 177655327
N-(2-pyridin-2-ylethyl)-3-[2-[[3-[3-(trifluoromethoxy)phenyl]propanoylamino]methyl]phenyl]pyridine-2-carboxamide
CID 10209377
2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide
CID 57819478
N-[6-(1-ethylpiperidin-3-yl)pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
CID 57819515
N-(6-fluoro-3-pyridinyl)-3-[6-[2-(3-methoxyphenyl)ethoxy]-2-pyridinyl]benzamide
CID 58103333
3-(5-Methylpyridin-2-yl)-N-((6-methylpyridin-3-yl)methyl)-5-(trifluoromethoxy)benzamide
CID 58188123
N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 58396437
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide
CID 58396678

Frequently Asked Questions

What is the IUPAC name of 2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate?
The IUPAC name of 2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate (CID 158095530) is 2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate.
What is the SMILES notation for 2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate?
The canonical SMILES for 2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate is Cc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1N=[N+]=[N-].Cc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate?
The InChIKey is FOPRMIVAKCPEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4.C15H11F3N4O2/c1-12-16(25-18(27)29-19(2,3)4)8-13(11-24-12)9-17(26)14-6-5-7-15(10-14)28-20(21,22)23;1-9-13(21-22-19)5-10(8-20-9)6-14(23)11-3-2-4-12(7-11)24-15(16,17)18/h5-8,10-11H,9H2,1-4H3,(H,25,27);2-5,7-8H,6H2,1H3.
What are the key properties of 2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate?
2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate has a molecular weight of 746.67 g/mol, XLogP of 9.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azido-6-methyl-3-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]ethanone;tert-butyl N-[2-methyl-5-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 158095530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).