(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

C41H26F10N6O7 — CID 160715358

About (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

(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 (PubChem CID 160715358) has the molecular formula C41H26F10N6O7 and a molecular weight of 904.67 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;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;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: 160715358
• Molecular Formula: C41H26F10N6O7
• Molecular Weight: 904.67 g/mol
• Exact Mass: 904.17
• IUPAC Name: (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
• SMILES: 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
• InChI: InChI=1S/C21H12F5N3O4.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;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);1-6,8-9,11,30H,7H2,(H2,26,28)/t2*11-/m00/s1
• InChIKey: RSJWKGJFNSQLIY-QHUNOZLZSA-N
• XLogP: 8.84
• TPSA: 196.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.67
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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;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;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) is (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.

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;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;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 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;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 RSJWKGJFNSQLIY-QHUNOZLZSA-N. The full InChI is InChI=1S/C21H12F5N3O4.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;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);1-6,8-9,11,30H,7H2,(H2,26,28)/t2*11-/m00/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;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;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 904.67 g/mol, XLogP of 8.84, 12 rotatable bonds, 3 hydrogen bond donors, and 12 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;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 160715358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).