6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one

C44H33FN14O4 — CID 143835101

About 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one

6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one (PubChem CID 143835101) has the molecular formula C44H33FN14O4 and a molecular weight of 840.84 g/mol. Its IUPAC name is 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one
• PubChem CID: 143835101
• Molecular Formula: C44H33FN14O4
• Molecular Weight: 840.84 g/mol
• Exact Mass: 840.28
• IUPAC Name: 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one
• SMILES: Cc1cc(-c2ccc3nnc([C@H](CCc4cc(-c5cc(F)c6nnc([C@H](C)n7ccc8ncccc8c7=O)n6c5)on4)n4ccc5ncc(-c6cnn(C)c6)cc5c4=O)n3c2)on1
• InChI: InChI=1S/C44H33FN14O4/c1-24-15-37(62-53-24)26-6-9-39-49-52-42(58(39)22-26)36(57-14-11-35-32(44(57)61)16-27(19-47-35)29-20-48-55(3)21-29)8-7-30-18-38(63-54-30)28-17-33(45)41-51-50-40(59(41)23-28)25(2)56-13-10-34-31(43(56)60)5-4-12-46-34/h4-6,9-23,25,36H,7-8H2,1-3H3/t25-,36-/m0/s1
• InChIKey: NABODRMZUPGWPZ-CZTRJMPPSA-N
• XLogP: 6.18
• TPSA: 200.04 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.84
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one?

The IUPAC name of 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one (CID 143835101) is 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one.

What is the SMILES notation for 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one?

The canonical SMILES for 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one is Cc1cc(-c2ccc3nnc([C@H](CCc4cc(-c5cc(F)c6nnc([C@H](C)n7ccc8ncccc8c7=O)n6c5)on4)n4ccc5ncc(-c6cnn(C)c6)cc5c4=O)n3c2)on1.

What is the InChIKey of 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one?

The InChIKey is NABODRMZUPGWPZ-CZTRJMPPSA-N. The full InChI is InChI=1S/C44H33FN14O4/c1-24-15-37(62-53-24)26-6-9-39-49-52-42(58(39)22-26)36(57-14-11-35-32(44(57)61)16-27(19-47-35)29-20-48-55(3)21-29)8-7-30-18-38(63-54-30)28-17-33(45)41-51-50-40(59(41)23-28)25(2)56-13-10-34-31(43(56)60)5-4-12-46-34/h4-6,9-23,25,36H,7-8H2,1-3H3/t25-,36-/m0/s1.

What are the key properties of 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one?

6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one has a molecular weight of 840.84 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one is sourced from PubChem (CID 143835101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).