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

C36H37Cl2N9O5S — CID 121283698

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

2-[4-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(2,6-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate (PubChem CID 121283698) has the molecular formula C36H37Cl2N9O5S and a molecular weight of 778.72 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(2,6-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(2,6-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate
• PubChem CID: 121283698
• Molecular Formula: C36H37Cl2N9O5S
• Molecular Weight: 778.72 g/mol
• Exact Mass: 777.20
• IUPAC Name: 2-[4-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(2,6-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate
• SMILES: CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(-c5c(Cl)cccc5Cl)n4c3)c3ccccc32)n(-c2cnn(CCOS(C)(=O)=O)c2)n1
• InChI: InChI=1S/C36H37Cl2N9O5S/c1-36(2,3)30-18-32(47(44-30)22-19-39-45(20-22)16-17-51-53(4,49)50)41-35(48)40-28-13-14-29(25-9-6-5-8-24(25)28)52-23-12-15-31-42-43-34(46(31)21-23)33-26(37)10-7-11-27(33)38/h5-12,15,18-21,28-29H,13-14,16-17H2,1-4H3,(H2,40,41,48)/t28-,29+/m0/s1
• InChIKey: FRLZFCJVIBZBRK-URLMMPGGSA-N
• XLogP: 7.14
• TPSA: 159.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.72
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(2,6-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate (CID 121283698) is 2-[4-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(2,6-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(2,6-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate is CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(-c5c(Cl)cccc5Cl)n4c3)c3ccccc32)n(-c2cnn(CCOS(C)(=O)=O)c2)n1.

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

The InChIKey is FRLZFCJVIBZBRK-URLMMPGGSA-N. The full InChI is InChI=1S/C36H37Cl2N9O5S/c1-36(2,3)30-18-32(47(44-30)22-19-39-45(20-22)16-17-51-53(4,49)50)41-35(48)40-28-13-14-29(25-9-6-5-8-24(25)28)52-23-12-15-31-42-43-34(46(31)21-23)33-26(37)10-7-11-27(33)38/h5-12,15,18-21,28-29H,13-14,16-17H2,1-4H3,(H2,40,41,48)/t28-,29+/m0/s1.

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

2-[4-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(2,6-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate has a molecular weight of 778.72 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(2,6-dichlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 121283698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).