(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one

C25H23F5N6O3 — CID 177333569

IUPAC(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccno4)c2F)C(=O)NCC2=CC(C[C@H](C)O3)N2)c1C(F)(F)F
InChIInChI=1S/C25H23F5N6O3/c1-10-5-12-6-13(35-12)8-33-23(37)17-22(32-9-14-3-4-34-39-14)20(27)21(36-24(17)38-10)15-7-16(31)19(26)11(2)18(15)25(28,29)30/h3-4,6-7,10,12,35H,5,8-9,31H2,1-2H3,(H,32,36)(H,33,37)/t10-,12?/m0/s1
InChIKeyMLXPIZPEHWSUPX-NUHJPDEHSA-N
MW550.49 g/mol
LogP4.29
Rot. Bonds4

About (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one

(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one (PubChem CID 177333569) has the molecular formula C25H23F5N6O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one.

Molecular Properties

Compound Name(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one
PubChem CID177333569
Molecular FormulaC25H23F5N6O3
Molecular Weight550.49 g/mol
Exact Mass550.18
IUPAC Name(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccno4)c2F)C(=O)NCC2=CC(C[C@H](C)O3)N2)c1C(F)(F)F
InChIInChI=1S/C25H23F5N6O3/c1-10-5-12-6-13(35-12)8-33-23(37)17-22(32-9-14-3-4-34-39-14)20(27)21(36-24(17)38-10)15-7-16(31)19(26)11(2)18(15)25(28,29)30/h3-4,6-7,10,12,35H,5,8-9,31H2,1-2H3,(H,32,36)(H,33,37)/t10-,12?/m0/s1
InChIKeyMLXPIZPEHWSUPX-NUHJPDEHSA-N
XLogP4.29
TPSA127.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one with MolForge

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Related Compounds

6-[3-(4-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-N-isopropyl-nicotinamide
CID 42629329
6-(5-Methyl-3-phenyl-isoxazol-4-ylmethoxy)-N-(2,2,2-trifluoro-1-methyl-ethyl)-nicotinamide
CID 57521167
6-[[3-(5-fluoropyridin-2-yl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide
CID 68442740
6-(5-Methyl-3-phenyl-isoxazol-4-ylmethoxy)-N-(tetrahydro-pyran-4-yl)-4-trifluoromethyl-nicotinamide
CID 42629073
6-[3-(2-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-N-(2,2,3,3,3-pentafluoro-propyl)-nicotinamide
CID 42629075
6-[3-(2-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-N-isopropyl-nicotinamide
CID 42629203
6-[3-(3-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-N-(2,2,2-trifluoro-ethyl)-nicotinamide
CID 42629204
6-[3-(4-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-N-(2,2,2-trifluoro-ethyl)-nicotinamide
CID 42629207
6-[3-(4-Fluoro-phenyl)-5-trifluoromethyl-isoxazol-4-ylmethoxy]-N-(tetrahydro-pyran-4-yl)-nicotinamide
CID 42629332
6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide
CID 42629930
6-[[3-(2,4-difluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N-propan-2-ylpyridine-3-carboxamide
CID 42630050
6-[3-(2,5-Difluoro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-N-isopropyl-nicotinamide
CID 42630164

Frequently Asked Questions

What is the IUPAC name of (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one?
The IUPAC name of (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one (CID 177333569) is (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one.
What is the SMILES notation for (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one?
The canonical SMILES for (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one is Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccno4)c2F)C(=O)NCC2=CC(C[C@H](C)O3)N2)c1C(F)(F)F.
What is the InChIKey of (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one?
The InChIKey is MLXPIZPEHWSUPX-NUHJPDEHSA-N. The full InChI is InChI=1S/C25H23F5N6O3/c1-10-5-12-6-13(35-12)8-33-23(37)17-22(32-9-14-3-4-34-39-14)20(27)21(36-24(17)38-10)15-7-16(31)19(26)11(2)18(15)25(28,29)30/h3-4,6-7,10,12,35H,5,8-9,31H2,1-2H3,(H,32,36)(H,33,37)/t10-,12?/m0/s1.
What are the key properties of (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one?
(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one has a molecular weight of 550.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-(1,2-oxazol-5-ylmethylamino)-11-oxa-3,9,15-triazatricyclo[12.1.1.05,10]hexadeca-1(16),5,7,9-tetraen-4-one is sourced from PubChem (CID 177333569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).