(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one

C62H42F15N9O10 — CID 158271991

IUPAC(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one
SMILESCOc1cnc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1N.Nc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1O.O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc2[nH]c(=O)oc2cn1
InChIInChI=1S/C21H12F5N3O4.C21H16F5N3O3.C20H14F5N3O3/c22-12-2-1-5-27-19(12)11(10-3-4-17(13(23)6-10)33-21(24,25)26)7-16(30)14-8-15-18(9-28-14)32-20(31)29-15;1-31-19-10-29-16(9-15(19)27)17(30)8-12(20-13(22)3-2-6-28-20)11-4-5-18(14(23)7-11)32-21(24,25)26;21-12-2-1-5-27-19(12)11(7-16(29)15-8-14(26)17(30)9-28-15)10-3-4-18(13(22)6-10)31-20(23,24)25/h1-6,8-9,11H,7H2,(H,29,31);2-7,9-10,12H,8H2,1H3,(H2,27,29);1-6,8-9,11,30H,7H2,(H2,26,28)/t11-;12-;11-/m000/s1
InChIKeyGJDNAJLCOSETQZ-KJZMVJTFSA-N
MW1358.04 g/mol
LogP13.49
Rot. Bonds19

About (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one

(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one (PubChem CID 158271991) has the molecular formula C62H42F15N9O10 and a molecular weight of 1358.04 g/mol. Its IUPAC name is (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one.

Molecular Properties

Compound Name(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one
PubChem CID158271991
Molecular FormulaC62H42F15N9O10
Molecular Weight1358.04 g/mol
Exact Mass1357.28
IUPAC Name(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one
SMILESCOc1cnc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1N.Nc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1O.O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc2[nH]c(=O)oc2cn1
InChIInChI=1S/C21H12F5N3O4.C21H16F5N3O3.C20H14F5N3O3/c22-12-2-1-5-27-19(12)11(10-3-4-17(13(23)6-10)33-21(24,25)26)7-16(30)14-8-15-18(9-28-14)32-20(31)29-15;1-31-19-10-29-16(9-15(19)27)17(30)8-12(20-13(22)3-2-6-28-20)11-4-5-18(14(23)7-11)32-21(24,25)26;21-12-2-1-5-27-19(12)11(7-16(29)15-8-14(26)17(30)9-28-15)10-3-4-18(13(22)6-10)31-20(23,24)25/h1-6,8-9,11H,7H2,(H,29,31);2-7,9-10,12H,8H2,1H3,(H2,27,29);1-6,8-9,11,30H,7H2,(H2,26,28)/t11-;12-;11-/m000/s1
InChIKeyGJDNAJLCOSETQZ-KJZMVJTFSA-N
XLogP13.49
TPSA283.74 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.04
LogP ≤ 513.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 149195053
3-(3-Fluoro-2-pyridinyl)propanal;3-(6-fluoro-2-pyridinyl)propanal;3-(5-hydroxy-2-pyridinyl)propanal;3-[3-(6-methoxy-3-pyridinyl)phenyl]propanal;3-[3-(6-methyl-3-pyridinyl)phenyl]propanal;5-[3-(3-oxopropyl)phenyl]pyridine-2-carboxylic acid;3-pyridin-2-ylpropanal;3-pyridin-3-ylpropanal;3-pyridin-4-ylpropanal;3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanal
CID 158230669
2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol
CID 158552924
(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol
CID 159730816
(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 160715358
(3S)-1-(6-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 161572909
(3S)-1-(6-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-hydroxy-6-nitro-2-pyridinyl)propan-1-one;(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-6-nitro-2-pyridinyl)propan-1-one;5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methanol;3-methoxy-6-methyl-2-nitropyridine;(5-methoxy-6-nitro-2-pyridinyl) formate;6-methyl-2-nitropyridin-3-ol
CID 162205751

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one?
The IUPAC name of (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one (CID 158271991) is (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one.
What is the SMILES notation for (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one?
The canonical SMILES for (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one is COc1cnc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1N.Nc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1O.O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc2[nH]c(=O)oc2cn1.
What is the InChIKey of (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one?
The InChIKey is GJDNAJLCOSETQZ-KJZMVJTFSA-N. The full InChI is InChI=1S/C21H12F5N3O4.C21H16F5N3O3.C20H14F5N3O3/c22-12-2-1-5-27-19(12)11(10-3-4-17(13(23)6-10)33-21(24,25)26)7-16(30)14-8-15-18(9-28-14)32-20(31)29-15;1-31-19-10-29-16(9-15(19)27)17(30)8-12(20-13(22)3-2-6-28-20)11-4-5-18(14(23)7-11)32-21(24,25)26;21-12-2-1-5-27-19(12)11(7-16(29)15-8-14(26)17(30)9-28-15)10-3-4-18(13(22)6-10)31-20(23,24)25/h1-6,8-9,11H,7H2,(H,29,31);2-7,9-10,12H,8H2,1H3,(H2,27,29);1-6,8-9,11,30H,7H2,(H2,26,28)/t11-;12-;11-/m000/s1.
What are the key properties of (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one?
(3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one has a molecular weight of 1358.04 g/mol, XLogP of 13.49, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-amino-5-hydroxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-[1,3]oxazolo[5,4-c]pyridin-2-one is sourced from PubChem (CID 158271991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).