(4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C21H18F5N5O2 — CID 90373140

IUPAC(4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)nccc2c1
InChIInChI=1S/C21H18F5N5O2/c1-32-13-6-11-4-5-28-18(17(11)29-9-13)30-12-2-3-15(23)14(7-12)20(10-22)8-16(21(24,25)26)33-19(27)31-20/h2-7,9,16H,8,10H2,1H3,(H2,27,31)(H,28,30)/t16-,20+/m0/s1
InChIKeyPPYQHFMHFSENLU-OXJNMPFZSA-N
MW467.40 g/mol
LogP4.35
Rot. Bonds5

About (4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90373140) has the molecular formula C21H18F5N5O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is (4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90373140
Molecular FormulaC21H18F5N5O2
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name(4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)nccc2c1
InChIInChI=1S/C21H18F5N5O2/c1-32-13-6-11-4-5-28-18(17(11)29-9-13)30-12-2-3-15(23)14(7-12)20(10-22)8-16(21(24,25)26)33-19(27)31-20/h2-7,9,16H,8,10H2,1H3,(H2,27,31)(H,28,30)/t16-,20+/m0/s1
InChIKeyPPYQHFMHFSENLU-OXJNMPFZSA-N
XLogP4.35
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

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Related Compounds

4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(2-methoxyphenyl)pyridin-2-amine
CID 44521019
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-methoxyphenyl)pyridin-2-amine
CID 44521023
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(3-methoxyphenyl)pyridin-2-amine
CID 44521021
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-fluorophenyl)pyridin-2-amine
CID 44521026
[3-Ethoxy-5-(3-fluoro-phenyl)-pyridin-2-yl]-(6-methyl-pyridin-2-yl)-amine
CID 11267265
1-(4-(3-(Dimethylamino)pyrido[3,2-b]pyrazin-8-yloxy)-2-fluorophenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea
CID 44132691
1-(2-Fluoro-4-(3-(4-methylpiperazin-1-yl)pyrido[3,2-b]pyrazin-8-yloxy)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea
CID 44133016
1-[2-Fluoro-4-(3-morpholin-4-ylpyrido[2,3-b]pyrazin-8-yl)oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 44133362
1-(2-Fluoro-4-(3-(methylamino)pyrido[3,2-b]pyrazin-8-yloxy)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea
CID 44133363
US10071998, Example 4
CID 122435134
US11535615, Example 10
CID 129244856
2-[3-[3-(5-Methoxy-3-pyridinyl)pyrazin-2-yl]azetidin-1-yl]quinoline
CID 58547505

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90373140) is (4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is COc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)nccc2c1.
What is the InChIKey of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is PPYQHFMHFSENLU-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H18F5N5O2/c1-32-13-6-11-4-5-28-18(17(11)29-9-13)30-12-2-3-15(23)14(7-12)20(10-22)8-16(21(24,25)26)33-19(27)31-20/h2-7,9,16H,8,10H2,1H3,(H2,27,31)(H,28,30)/t16-,20+/m0/s1.
What are the key properties of (4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 467.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90373140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).