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

C20H15ClF5N5O — CID 86732113

IUPAC(4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C20H15ClF5N5O/c21-11-5-10-3-4-28-17(16(10)29-8-11)30-12-1-2-14(23)13(6-12)19(9-22)7-15(20(24,25)26)32-18(27)31-19/h1-6,8,15H,7,9H2,(H2,27,31)(H,28,30)/t15-,19+/m0/s1
InChIKeyCCHOGVQCNCTVED-HNAYVOBHSA-N
MW471.82 g/mol
LogP5.00
Rot. Bonds4

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

(4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 86732113) has the molecular formula C20H15ClF5N5O and a molecular weight of 471.82 g/mol. Its IUPAC name is (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID86732113
Molecular FormulaC20H15ClF5N5O
Molecular Weight471.82 g/mol
Exact Mass471.09
IUPAC Name(4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C20H15ClF5N5O/c21-11-5-10-3-4-28-17(16(10)29-8-11)30-12-1-2-14(23)13(6-12)19(9-22)7-15(20(24,25)26)32-18(27)31-19/h1-6,8,15H,7,9H2,(H2,27,31)(H,28,30)/t15-,19+/m0/s1
InChIKeyCCHOGVQCNCTVED-HNAYVOBHSA-N
XLogP5.00
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.82
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 86732113) is (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is CCHOGVQCNCTVED-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H15ClF5N5O/c21-11-5-10-3-4-28-17(16(10)29-8-11)30-12-1-2-14(23)13(6-12)19(9-22)7-15(20(24,25)26)32-18(27)31-19/h1-6,8,15H,7,9H2,(H2,27,31)(H,28,30)/t15-,19+/m0/s1.
What are the key properties of (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 471.82 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 86732113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).