2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone

C17H14ClF6N5O2 — CID 159885125

IUPAC2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone
SMILESC[C@@]1(c2nc(CC(=O)c3nn(C(F)F)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C17H14ClF6N5O2/c1-16(5-11(17(22,23)24)31-15(25)27-16)13-9(19)3-2-7(26-13)4-10(30)12-8(18)6-29(28-12)14(20)21/h2-3,6,11,14H,4-5H2,1H3,(H2,25,27)/t11-,16-/m0/s1
InChIKeyNUANOIQSHGLIPJ-ZBEGNZNMSA-N
MW469.77 g/mol
LogP3.77
Rot. Bonds5

About 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone

2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone (PubChem CID 159885125) has the molecular formula C17H14ClF6N5O2 and a molecular weight of 469.77 g/mol. Its IUPAC name is 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone
PubChem CID159885125
Molecular FormulaC17H14ClF6N5O2
Molecular Weight469.77 g/mol
Exact Mass469.07
IUPAC Name2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone
SMILESC[C@@]1(c2nc(CC(=O)c3nn(C(F)F)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C17H14ClF6N5O2/c1-16(5-11(17(22,23)24)31-15(25)27-16)13-9(19)3-2-7(26-13)4-10(30)12-8(18)6-29(28-12)14(20)21/h2-3,6,11,14H,4-5H2,1H3,(H2,25,27)/t11-,16-/m0/s1
InChIKeyNUANOIQSHGLIPJ-ZBEGNZNMSA-N
XLogP3.77
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.77
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone with MolForge

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Related Compounds

N-[6-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 90373176
2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 157079121
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 90372797
6-[2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-2-pyridinyl]acetyl]pyridine-3-carbonitrile
CID 158792357
1-(3-chloro-5-isocyano-2-pyridinyl)-2-[6-[(4S,6S)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone
CID 157223801
N-[6-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 118877195
N-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-5-(fluoromethoxy)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 86296222
2-[3-[(1S,5R,6S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone
CID 147371705
1-(5-chloro-2-pyridinyl)-2-[6-[(4R,6S)-4-(difluoromethyl)-2-phenacyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]ethanone
CID 158450468
2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
CID 90380066
N-[3-[(7aS)-2-amino-4-(difluoromethyl)-6,6-difluoro-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 123656332
4-(2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 78143397

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone (CID 159885125) is 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone is C[C@@]1(c2nc(CC(=O)c3nn(C(F)F)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone?
The InChIKey is NUANOIQSHGLIPJ-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H14ClF6N5O2/c1-16(5-11(17(22,23)24)31-15(25)27-16)13-9(19)3-2-7(26-13)4-10(30)12-8(18)6-29(28-12)14(20)21/h2-3,6,11,14H,4-5H2,1H3,(H2,25,27)/t11-,16-/m0/s1.
What are the key properties of 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone?
2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone has a molecular weight of 469.77 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[4-chloro-1-(difluoromethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 159885125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).