6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine

C₂₈H₂₆FN₉O — CID 56968983

About 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine

6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 56968983) has the molecular formula C₂₈H₂₆FN₉O and a molecular weight of 523.58 g/mol. Its IUPAC name is 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 56968983
• Molecular Formula: C₂₈H₂₆FN₉O
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.22
• IUPAC Name: 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: COc1cccc(F)c1CN1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccc6ncnn6c5)c4c3)nn2)C1
• InChI: InChI=1S/C28H26FN9O/c1-39-26-6-2-5-23(29)22(26)15-36-11-3-4-18(13-36)25-16-37(35-33-25)20-8-9-24-21(12-20)28(34-32-24)19-7-10-27-30-17-31-38(27)14-19/h2,5-10,12,14,16-18H,3-4,11,13,15H2,1H3,(H,32,34)/t18-/m1/s1
• InChIKey: JCWAOGMKMGMOCN-GOSISDBHSA-N
• XLogP: 4.38
• TPSA: 102.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine?

The IUPAC name of 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine (CID 56968983) is 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine.

What is the SMILES notation for 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine?

The canonical SMILES for 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine is COc1cccc(F)c1CN1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccc6ncnn6c5)c4c3)nn2)C1.

What is the InChIKey of 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine?

The InChIKey is JCWAOGMKMGMOCN-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26FN9O/c1-39-26-6-2-5-23(29)22(26)15-36-11-3-4-18(13-36)25-16-37(35-33-25)20-8-9-24-21(12-20)28(34-32-24)19-7-10-27-30-17-31-38(27)14-19/h2,5-10,12,14,16-18H,3-4,11,13,15H2,1H3,(H,32,34)/t18-/m1/s1.

What are the key properties of 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine?

6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 523.58 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 56968983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56968983 — identifiers, structure, computed properties (public domain)

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