tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C26H31FN6O4 — CID 162390613

About tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 162390613) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 162390613
• Molecular Formula: C26H31FN6O4
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.24
• IUPAC Name: tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: Cn1cc(-c2ccc(-c3ncc(O[C@@H]4C[C@H]5CCC[C@@H]([C@@H]4F)N5C(=O)OC(C)(C)C)nn3)c(O)c2)cn1
• InChI: InChI=1S/C26H31FN6O4/c1-26(2,3)37-25(35)33-17-6-5-7-19(33)23(27)21(11-17)36-22-13-28-24(31-30-22)18-9-8-15(10-20(18)34)16-12-29-32(4)14-16/h8-10,12-14,17,19,21,23,34H,5-7,11H2,1-4H3/t17-,19+,21-,23+/m1/s1
• InChIKey: QQFMWXGSGBEWON-DYJCROTPSA-N
• XLogP: 4.29
• TPSA: 115.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 162390613) is tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cn1cc(-c2ccc(-c3ncc(O[C@@H]4C[C@H]5CCC[C@@H]([C@@H]4F)N5C(=O)OC(C)(C)C)nn3)c(O)c2)cn1.

What is the InChIKey of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is QQFMWXGSGBEWON-DYJCROTPSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-26(2,3)37-25(35)33-17-6-5-7-19(33)23(27)21(11-17)36-22-13-28-24(31-30-22)18-9-8-15(10-20(18)34)16-12-29-32(4)14-16/h8-10,12-14,17,19,21,23,34H,5-7,11H2,1-4H3/t17-,19+,21-,23+/m1/s1.

What are the key properties of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 510.57 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 162390613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).