2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate

C39H49N9O6S — CID 121283716

About 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate

2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate (PubChem CID 121283716) has the molecular formula C39H49N9O6S and a molecular weight of 771.95 g/mol. Its IUPAC name is 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate
• PubChem CID: 121283716
• Molecular Formula: C39H49N9O6S
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.35
• IUPAC Name: 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate
• SMILES: C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cncc(OCCOS(C)(=O)=O)c4)c4ccccc43)cn12
• InChI: InChI=1S/C39H49N9O6S/c1-25-10-9-11-26(2)47(25)38-44-43-35-17-14-28(24-46(35)38)54-33-16-15-32(30-12-7-8-13-31(30)33)41-37(49)42-36-21-34(39(3,4)5)45-48(36)27-20-29(23-40-22-27)52-18-19-53-55(6,50)51/h7-8,12-14,17,20-26,32-33H,9-11,15-16,18-19H2,1-6H3,(H2,41,42,49)/t25-,26+,32-,33+/m0/s1
• InChIKey: RTAZJYOYUVGQHB-ZOWCYTSZSA-N
• XLogP: 6.51
• TPSA: 167.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.95
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate?

The IUPAC name of 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate (CID 121283716) is 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate.

What is the SMILES notation for 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate?

The canonical SMILES for 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate is C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cncc(OCCOS(C)(=O)=O)c4)c4ccccc43)cn12.

What is the InChIKey of 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate?

The InChIKey is RTAZJYOYUVGQHB-ZOWCYTSZSA-N. The full InChI is InChI=1S/C39H49N9O6S/c1-25-10-9-11-26(2)47(25)38-44-43-35-17-14-28(24-46(35)38)54-33-16-15-32(30-12-7-8-13-31(30)33)41-37(49)42-36-21-34(39(3,4)5)45-48(36)27-20-29(23-40-22-27)52-18-19-53-55(6,50)51/h7-8,12-14,17,20-26,32-33H,9-11,15-16,18-19H2,1-6H3,(H2,41,42,49)/t25-,26+,32-,33+/m0/s1.

What are the key properties of 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate?

2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate has a molecular weight of 771.95 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-tert-butyl-5-[[(1S,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]-3-pyridinyl]oxy]ethyl methanesulfonate is sourced from PubChem (CID 121283716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).