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

C21H18F5N5O2 — CID 90382575

IUPAC(4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)c3)nccc2c1
InChIInChI=1S/C21H18F5N5O2/c1-20(8-15(21(24,25)26)33-19(27)31-20)13-6-11(7-14(22)16(13)23)30-18-17-10(3-4-28-18)5-12(32-2)9-29-17/h3-7,9,15H,8H2,1-2H3,(H2,27,31)(H,28,30)/t15-,20-/m0/s1
InChIKeyDUDZXWAXAOTJSE-YWZLYKJASA-N
MW467.40 g/mol
LogP4.54
Rot. Bonds4

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

(4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90382575) has the molecular formula C21H18F5N5O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90382575
Molecular FormulaC21H18F5N5O2
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name(4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)c3)nccc2c1
InChIInChI=1S/C21H18F5N5O2/c1-20(8-15(21(24,25)26)33-19(27)31-20)13-6-11(7-14(22)16(13)23)30-18-17-10(3-4-28-18)5-12(32-2)9-29-17/h3-7,9,15H,8H2,1-2H3,(H2,27,31)(H,28,30)/t15-,20-/m0/s1
InChIKeyDUDZXWAXAOTJSE-YWZLYKJASA-N
XLogP4.54
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90382575) is (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is COc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)c3)nccc2c1.
What is the InChIKey of (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is DUDZXWAXAOTJSE-YWZLYKJASA-N. The full InChI is InChI=1S/C21H18F5N5O2/c1-20(8-15(21(24,25)26)33-19(27)31-20)13-6-11(7-14(22)16(13)23)30-18-17-10(3-4-28-18)5-12(32-2)9-29-17/h3-7,9,15H,8H2,1-2H3,(H2,27,31)(H,28,30)/t15-,20-/m0/s1.
What are the key properties of (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 467.40 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90382575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).