4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one

C25H28ClF4N5O3 — CID 155089692

IUPAC4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESC[N+]1([O-])CCC(Nc2ccc(F)cc2C(F)(F)F)C2CCN(c3cnn(C4CCCCO4)c(=O)c3Cl)C=C21
InChIInChI=1S/C25H28ClF4N5O3/c1-35(37)10-8-18(32-19-6-5-15(27)12-17(19)25(28,29)30)16-7-9-33(14-21(16)35)20-13-31-34(24(36)23(20)26)22-4-2-3-11-38-22/h5-6,12-14,16,18,22,32H,2-4,7-11H2,1H3
InChIKeyHOMWMFQVVQYCHP-UHFFFAOYSA-N
MW557.98 g/mol
LogP5.25
Rot. Bonds4

About 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 155089692) has the molecular formula C25H28ClF4N5O3 and a molecular weight of 557.98 g/mol. Its IUPAC name is 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID155089692
Molecular FormulaC25H28ClF4N5O3
Molecular Weight557.98 g/mol
Exact Mass557.18
IUPAC Name4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESC[N+]1([O-])CCC(Nc2ccc(F)cc2C(F)(F)F)C2CCN(c3cnn(C4CCCCO4)c(=O)c3Cl)C=C21
InChIInChI=1S/C25H28ClF4N5O3/c1-35(37)10-8-18(32-19-6-5-15(27)12-17(19)25(28,29)30)16-7-9-33(14-21(16)35)20-13-31-34(24(36)23(20)26)22-4-2-3-11-38-22/h5-6,12-14,16,18,22,32H,2-4,7-11H2,1H3
InChIKeyHOMWMFQVVQYCHP-UHFFFAOYSA-N
XLogP5.25
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.98
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 155089692) is 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one is C[N+]1([O-])CCC(Nc2ccc(F)cc2C(F)(F)F)C2CCN(c3cnn(C4CCCCO4)c(=O)c3Cl)C=C21.
What is the InChIKey of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is HOMWMFQVVQYCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF4N5O3/c1-35(37)10-8-18(32-19-6-5-15(27)12-17(19)25(28,29)30)16-7-9-33(14-21(16)35)20-13-31-34(24(36)23(20)26)22-4-2-3-11-38-22/h5-6,12-14,16,18,22,32H,2-4,7-11H2,1H3.
What are the key properties of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 557.98 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-1-oxido-2,3,4,4a,5,6-hexahydro-1,7-naphthyridin-1-ium-7-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 155089692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).