5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine

C23H17F5N4O2 — CID 46183672

IUPAC5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine
SMILESCc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C23H17F5N4O2/c1-13-10-14(2-5-18(13)34-19-11-15(23(26,27)28)7-9-32(19)33)6-8-29-22-20-16(24)3-4-17(25)21(20)30-12-31-22/h2-5,7,9-12H,6,8H2,1H3,(H,29,30,31)
InChIKeyKUKFMXFYMZWXJZ-UHFFFAOYSA-N
MW476.41 g/mol
LogP5.32
Rot. Bonds6

About 5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine

5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine (PubChem CID 46183672) has the molecular formula C23H17F5N4O2 and a molecular weight of 476.41 g/mol. Its IUPAC name is 5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine
PubChem CID46183672
Molecular FormulaC23H17F5N4O2
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC Name5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine
SMILESCc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C23H17F5N4O2/c1-13-10-14(2-5-18(13)34-19-11-15(23(26,27)28)7-9-32(19)33)6-8-29-22-20-16(24)3-4-17(25)21(20)30-12-31-22/h2-5,7,9-12H,6,8H2,1H3,(H,29,30,31)
InChIKeyKUKFMXFYMZWXJZ-UHFFFAOYSA-N
XLogP5.32
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine (CID 46183672) is 5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine is Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)cc[n+]1[O-].
What is the InChIKey of 5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine?
The InChIKey is KUKFMXFYMZWXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O2/c1-13-10-14(2-5-18(13)34-19-11-15(23(26,27)28)7-9-32(19)33)6-8-29-22-20-16(24)3-4-17(25)21(20)30-12-31-22/h2-5,7,9-12H,6,8H2,1H3,(H,29,30,31).
What are the key properties of 5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine?
5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine has a molecular weight of 476.41 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[2-[3-methyl-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 46183672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).