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

C20H15ClF5N5O — CID 86732245

IUPAC(4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(Nc3nccc4cc(Cl)cnc34)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C20H15ClF5N5O/c1-19(7-14(20(24,25)26)32-18(27)31-19)12-5-11(6-13(22)15(12)23)30-17-16-9(2-3-28-17)4-10(21)8-29-16/h2-6,8,14H,7H2,1H3,(H2,27,31)(H,28,30)/t14-,19-/m0/s1
InChIKeyDKBRLMWJUPMGKF-LIRRHRJNSA-N
MW471.82 g/mol
LogP5.19
Rot. Bonds3

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

(4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 86732245) 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]-2,3-difluorophenyl]-4-methyl-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]-2,3-difluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID86732245
Molecular FormulaC20H15ClF5N5O
Molecular Weight471.82 g/mol
Exact Mass471.09
IUPAC Name(4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(Nc3nccc4cc(Cl)cnc34)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C20H15ClF5N5O/c1-19(7-14(20(24,25)26)32-18(27)31-19)12-5-11(6-13(22)15(12)23)30-17-16-9(2-3-28-17)4-10(21)8-29-16/h2-6,8,14H,7H2,1H3,(H2,27,31)(H,28,30)/t14-,19-/m0/s1
InChIKeyDKBRLMWJUPMGKF-LIRRHRJNSA-N
XLogP5.19
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.82
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-4-methyl-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]-2,3-difluorophenyl]-4-methyl-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]-2,3-difluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 86732245) is (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-4-methyl-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]-2,3-difluorophenyl]-4-methyl-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]-2,3-difluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is C[C@@]1(c2cc(Nc3nccc4cc(Cl)cnc34)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is DKBRLMWJUPMGKF-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H15ClF5N5O/c1-19(7-14(20(24,25)26)32-18(27)31-19)12-5-11(6-13(22)15(12)23)30-17-16-9(2-3-28-17)4-10(21)8-29-16/h2-6,8,14H,7H2,1H3,(H2,27,31)(H,28,30)/t14-,19-/m0/s1.
What are the key properties of (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 471.82 g/mol, XLogP of 5.19, 3 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]-2,3-difluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 86732245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).