N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C27H29F7N6O2 — CID 169118298

IUPACN-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCN(C=O)/C=C\c1cc(-c2ccc(C(N)C(F)(F)F)cn2)c(F)cc1C.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H25F4N3O.C5H4F3N3O/c1-3-4-5-9-29(14-30)10-8-16-12-18(19(23)11-15(16)2)20-7-6-17(13-28-20)21(27)22(24,25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-8,10-14,21H,3-5,9,27H2,1-2H3;1H,(H3,9,11,12)/b10-8-;
InChIKeyVAEGOPZSJNZEJF-DQMXGCRQSA-N
MW602.56 g/mol
LogP5.75
Rot. Bonds9

About N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118298) has the molecular formula C27H29F7N6O2 and a molecular weight of 602.56 g/mol. Its IUPAC name is N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound NameN-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118298
Molecular FormulaC27H29F7N6O2
Molecular Weight602.56 g/mol
Exact Mass602.22
IUPAC NameN-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCN(C=O)/C=C\c1cc(-c2ccc(C(N)C(F)(F)F)cn2)c(F)cc1C.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H25F4N3O.C5H4F3N3O/c1-3-4-5-9-29(14-30)10-8-16-12-18(19(23)11-15(16)2)20-7-6-17(13-28-20)21(27)22(24,25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-8,10-14,21H,3-5,9,27H2,1-2H3;1H,(H3,9,11,12)/b10-8-;
InChIKeyVAEGOPZSJNZEJF-DQMXGCRQSA-N
XLogP5.75
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.56
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-(3-fluoropyridin-2-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 71144092
N-[(S)-(3-fluoropyridin-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 71144348
6-oxo-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]-1H-pyridine-3-carboxamide
CID 71502345
2-(4-Fluorophenyl)-3-Oxo-6-Pyridin-4-Yl-N-[2-(Trifluoromethyl)benzyl]-2,3-Dihydropyridazine-4-Carboxamide
CID 44251520
3-[3-(4-methylphenyl)-6-oxopyridazin-1(6H)-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 3241660
5-[4-fluoro-3-(3-fluoropyridin-2-yl)phenyl]-2H-pyridazin-3-one
CID 11666367
N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide
CID 134942526
2-oxo-N-(2-pyridinylmethyl)-2-{2-[2-(trifluoromethyl)benzylidene]hydrazino}acetamide
CID 5341811
6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide
CID 56852128
3-oxo-6-pyridin-4-yl-N-[4-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide
CID 10090785
3-oxo-6-pyridin-4-yl-N-[3-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide
CID 11740106
N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 20768010

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118298) is N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCN(C=O)/C=C\c1cc(-c2ccc(C(N)C(F)(F)F)cn2)c(F)cc1C.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is VAEGOPZSJNZEJF-DQMXGCRQSA-N. The full InChI is InChI=1S/C22H25F4N3O.C5H4F3N3O/c1-3-4-5-9-29(14-30)10-8-16-12-18(19(23)11-15(16)2)20-7-6-17(13-28-20)21(27)22(24,25)26;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-8,10-14,21H,3-5,9,27H2,1-2H3;1H,(H3,9,11,12)/b10-8-;.
What are the key properties of N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 602.56 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).