[3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate

C39H47FN8O5S — CID 134172680

About [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate

[3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate (PubChem CID 134172680) has the molecular formula C39H47FN8O5S and a molecular weight of 758.92 g/mol. Its IUPAC name is [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate
• PubChem CID: 134172680
• Molecular Formula: C39H47FN8O5S
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.34
• IUPAC Name: [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate
• SMILES: C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cc(F)cc(COS(C)(=O)=O)c4)c4ccccc43)cn12
• InChI: InChI=1S/C39H47FN8O5S/c1-24-10-9-11-25(2)47(24)38-44-43-35-17-14-29(22-46(35)38)53-33-16-15-32(30-12-7-8-13-31(30)33)41-37(49)42-36-21-34(39(3,4)5)45-48(36)28-19-26(18-27(40)20-28)23-52-54(6,50)51/h7-8,12-14,17-22,24-25,32-33H,9-11,15-16,23H2,1-6H3,(H2,41,42,49)/t24-,25+,32?,33-/m1/s1
• InChIKey: KIICUDMHULNNGQ-LJSSXHIRSA-N
• XLogP: 7.37
• TPSA: 144.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate?

The IUPAC name of [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate (CID 134172680) is [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate.

What is the SMILES notation for [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate?

The canonical SMILES for [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate is C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cc(F)cc(COS(C)(=O)=O)c4)c4ccccc43)cn12.

What is the InChIKey of [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate?

The InChIKey is KIICUDMHULNNGQ-LJSSXHIRSA-N. The full InChI is InChI=1S/C39H47FN8O5S/c1-24-10-9-11-25(2)47(24)38-44-43-35-17-14-29(22-46(35)38)53-33-16-15-32(30-12-7-8-13-31(30)33)41-37(49)42-36-21-34(39(3,4)5)45-48(36)28-19-26(18-27(40)20-28)23-52-54(6,50)51/h7-8,12-14,17-22,24-25,32-33H,9-11,15-16,23H2,1-6H3,(H2,41,42,49)/t24-,25+,32?,33-/m1/s1.

What are the key properties of [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate?

[3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate has a molecular weight of 758.92 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-tert-butyl-5-[[(4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-5-fluorophenyl]methyl methanesulfonate is sourced from PubChem (CID 134172680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).