N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide

C21H22F3N6O2+ — CID 163218920

IUPACN-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide
SMILES[H]/N=C/[n+]1cc(NC(=O)Cc2nn(C(C)CC)c3cc(C(F)(F)F)ccc3c2=O)ccc1N
InChIInChI=1S/C21H21F3N6O2/c1-3-12(2)30-17-8-13(21(22,23)24)4-6-15(17)20(32)16(28-30)9-19(31)27-14-5-7-18(26)29(10-14)11-25/h4-8,10-12,25-26H,3,9H2,1-2H3,(H,27,31)/p+1/b25-11+
InChIKeyDALRTWZRCXNIIU-OPEKNORGSA-O
MW447.44 g/mol
LogP2.89
Rot. Bonds6

About N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide

N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide (PubChem CID 163218920) has the molecular formula C21H22F3N6O2+ and a molecular weight of 447.44 g/mol. Its IUPAC name is N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide
PubChem CID163218920
Molecular FormulaC21H22F3N6O2+
Molecular Weight447.44 g/mol
Exact Mass447.18
IUPAC NameN-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide
SMILES[H]/N=C/[n+]1cc(NC(=O)Cc2nn(C(C)CC)c3cc(C(F)(F)F)ccc3c2=O)ccc1N
InChIInChI=1S/C21H21F3N6O2/c1-3-12(2)30-17-8-13(21(22,23)24)4-6-15(17)20(32)16(28-30)9-19(31)27-14-5-7-18(26)29(10-14)11-25/h4-8,10-12,25-26H,3,9H2,1-2H3,(H,27,31)/p+1/b25-11+
InChIKeyDALRTWZRCXNIIU-OPEKNORGSA-O
XLogP2.89
TPSA117.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-(difluoromethyl)pyridazin-3-yl]-2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetamide
CID 163219078
N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetamide
CID 163219185
2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
CID 163219164
2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
CID 163219141
methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate
CID 163219127
2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one
CID 166874652
5-amino-3-ethyl-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 134508377
N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364314
N-(3-methylbenzimidazol-5-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364067
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122296853
ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162363988
methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162731940

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide?
The IUPAC name of N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide (CID 163218920) is N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide.
What is the SMILES notation for N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide?
The canonical SMILES for N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide is [H]/N=C/[n+]1cc(NC(=O)Cc2nn(C(C)CC)c3cc(C(F)(F)F)ccc3c2=O)ccc1N.
What is the InChIKey of N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide?
The InChIKey is DALRTWZRCXNIIU-OPEKNORGSA-O. The full InChI is InChI=1S/C21H21F3N6O2/c1-3-12(2)30-17-8-13(21(22,23)24)4-6-15(17)20(32)16(28-30)9-19(31)27-14-5-7-18(26)29(10-14)11-25/h4-8,10-12,25-26H,3,9H2,1-2H3,(H,27,31)/p+1/b25-11+.
What are the key properties of N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide?
N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide has a molecular weight of 447.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide is sourced from PubChem (CID 163218920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).