4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one

C18H15F4N4O+ — CID 165401597

IUPAC4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one
SMILESO=C1C=c2ncnc(NCc3cccc(C(F)F)c3F)c2=C[N+]12CC(F)C2
InChIInChI=1S/C18H14F4N4O/c19-11-6-26(7-11)8-13-14(4-15(26)27)24-9-25-18(13)23-5-10-2-1-3-12(16(10)20)17(21)22/h1-4,8-9,11,17H,5-7H2/p+1
InChIKeyXSGNBIVHDZNPCY-UHFFFAOYSA-O
MW379.34 g/mol
LogP1.39
Rot. Bonds4

About 4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one

4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one (PubChem CID 165401597) has the molecular formula C18H15F4N4O+ and a molecular weight of 379.34 g/mol. Its IUPAC name is 4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one.

Molecular Properties

Compound Name4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one
PubChem CID165401597
Molecular FormulaC18H15F4N4O+
Molecular Weight379.34 g/mol
Exact Mass379.12
IUPAC Name4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one
SMILESO=C1C=c2ncnc(NCc3cccc(C(F)F)c3F)c2=C[N+]12CC(F)C2
InChIInChI=1S/C18H14F4N4O/c19-11-6-26(7-11)8-13-14(4-15(26)27)24-9-25-18(13)23-5-10-2-1-3-12(16(10)20)17(21)22/h1-4,8-9,11,17H,5-7H2/p+1
InChIKeyXSGNBIVHDZNPCY-UHFFFAOYSA-O
XLogP1.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737432
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165407608
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 162762449
[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 155686610
1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
CID 165407456
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine
CID 170568530
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane
CID 170568581
5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid
CID 166476182
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,8-dimethyl-6-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156737193
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
CID 170568555
acetylene;tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-hydroxypyrrolidine-1-carboxylate
CID 165398539
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 155431315

Frequently Asked Questions

What is the IUPAC name of 4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one?
The IUPAC name of 4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one (CID 165401597) is 4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one.
What is the SMILES notation for 4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one?
The canonical SMILES for 4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one is O=C1C=c2ncnc(NCc3cccc(C(F)F)c3F)c2=C[N+]12CC(F)C2.
What is the InChIKey of 4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one?
The InChIKey is XSGNBIVHDZNPCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14F4N4O/c19-11-6-26(7-11)8-13-14(4-15(26)27)24-9-25-18(13)23-5-10-2-1-3-12(16(10)20)17(21)22/h1-4,8-9,11,17H,5-7H2/p+1.
What are the key properties of 4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one?
4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one has a molecular weight of 379.34 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-3-fluorospiro[azetidin-1-ium-1,6'-pyrido[4,3-d]pyrimidin-6-ium]-7'-one is sourced from PubChem (CID 165401597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).