N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide

C17H13ClF3N4O2+ — CID 164548758

IUPACN-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(C(F)(F)F)cn1)[N+]1=C2CCC1Cc1cc(=O)[nH]cc12
InChIInChI=1S/C17H12ClF3N4O2/c18-12-5-14(22-7-11(12)17(19,20)21)24-16(27)25-9-1-2-13(25)10-6-23-15(26)4-8(10)3-9/h4-7,9H,1-3H2,(H,22,24,27)/p+1
InChIKeyOKYFPJVJEKJWGK-UHFFFAOYSA-O
MW397.76 g/mol
LogP3.19
Rot. Bonds1

About N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide

N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide (PubChem CID 164548758) has the molecular formula C17H13ClF3N4O2+ and a molecular weight of 397.76 g/mol. Its IUPAC name is N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide
PubChem CID164548758
Molecular FormulaC17H13ClF3N4O2+
Molecular Weight397.76 g/mol
Exact Mass397.07
IUPAC NameN-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(C(F)(F)F)cn1)[N+]1=C2CCC1Cc1cc(=O)[nH]cc12
InChIInChI=1S/C17H12ClF3N4O2/c18-12-5-14(22-7-11(12)17(19,20)21)24-16(27)25-9-1-2-13(25)10-6-23-15(26)4-8(10)3-9/h4-7,9H,1-3H2,(H,22,24,27)/p+1
InChIKeyOKYFPJVJEKJWGK-UHFFFAOYSA-O
XLogP3.19
TPSA77.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.76
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide
CID 172564403
N-(4,5-dichloro-2-pyridinyl)-6-oxo-1,3,4,7-tetrahydro-2,7-naphthyridine-2-carboxamide
CID 169209029
(1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 164548683
(1R,9S)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 164548645
1-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67775314
N-[4-chloro-2-(trifluoromethyl)phenyl]-6-(cyclopropylamino)pyridine-3-carboxamide
CID 109151376
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-1,3-thiazole-5-carboxamide
CID 89433948
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(cyclopentylamino)pyrazine-2-carboxamide
CID 109274240
6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride
CID 87455847
4-(6-acetamido-3-pyridinyl)-N-[(1S,2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide
CID 175049391
4-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 133092434
N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542589

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide?
The IUPAC name of N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide (CID 164548758) is N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide.
What is the SMILES notation for N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide?
The canonical SMILES for N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide is O=C(Nc1cc(Cl)c(C(F)(F)F)cn1)[N+]1=C2CCC1Cc1cc(=O)[nH]cc12.
What is the InChIKey of N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide?
The InChIKey is OKYFPJVJEKJWGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12ClF3N4O2/c18-12-5-14(22-7-11(12)17(19,20)21)24-16(27)25-9-1-2-13(25)10-6-23-15(26)4-8(10)3-9/h4-7,9H,1-3H2,(H,22,24,27)/p+1.
What are the key properties of N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide?
N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide has a molecular weight of 397.76 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide is sourced from PubChem (CID 164548758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).