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

C19H15ClF4N6O — CID 78321122

IUPAC(4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(Nc3nccc4cc(Cl)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H15ClF4N6O/c1-18(6-13(19(22,23)24)31-17(25)30-18)12-5-11(8-28-15(12)21)29-16-14-9(2-3-26-16)4-10(20)7-27-14/h2-5,7-8,13H,6H2,1H3,(H2,25,30)(H,26,29)/t13-,18-/m0/s1
InChIKeyUTRZDSNQTMKVHA-UGSOOPFHSA-N
MW454.82 g/mol
LogP4.44
Rot. Bonds3

About (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-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-fluoro-3-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 78321122) has the molecular formula C19H15ClF4N6O and a molecular weight of 454.82 g/mol. Its IUPAC name is (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-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-fluoro-3-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID78321122
Molecular FormulaC19H15ClF4N6O
Molecular Weight454.82 g/mol
Exact Mass454.09
IUPAC Name(4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(Nc3nccc4cc(Cl)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H15ClF4N6O/c1-18(6-13(19(22,23)24)31-17(25)30-18)12-5-11(8-28-15(12)21)29-16-14-9(2-3-26-16)4-10(20)7-27-14/h2-5,7-8,13H,6H2,1H3,(H2,25,30)(H,26,29)/t13-,18-/m0/s1
InChIKeyUTRZDSNQTMKVHA-UGSOOPFHSA-N
XLogP4.44
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.82
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-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-fluoro-3-pyridinyl]-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-fluoro-3-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 78321122) is (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-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-fluoro-3-pyridinyl]-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-fluoro-3-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is C[C@@]1(c2cc(Nc3nccc4cc(Cl)cnc34)cnc2F)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-fluoro-3-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is UTRZDSNQTMKVHA-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H15ClF4N6O/c1-18(6-13(19(22,23)24)31-17(25)30-18)12-5-11(8-28-15(12)21)29-16-14-9(2-3-26-16)4-10(20)7-27-14/h2-5,7-8,13H,6H2,1H3,(H2,25,30)(H,26,29)/t13-,18-/m0/s1.
What are the key properties of (4S,6S)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-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-fluoro-3-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 454.82 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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-fluoro-3-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 78321122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).