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

C38H46N8O6S — CID 86687022

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

2-[3-[3-tert-butyl-5-[[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenoxy]ethyl methanesulfonate (PubChem CID 86687022) has the molecular formula C38H46N8O6S and a molecular weight of 742.90 g/mol. Its IUPAC name is 2-[3-[3-tert-butyl-5-[[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenoxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-tert-butyl-5-[[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenoxy]ethyl methanesulfonate
• PubChem CID: 86687022
• Molecular Formula: C38H46N8O6S
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.33
• IUPAC Name: 2-[3-[3-tert-butyl-5-[[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenoxy]ethyl methanesulfonate
• SMILES: CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cccc(OCCOS(C)(=O)=O)c2)n1
• InChI: InChI=1S/C38H46N8O6S/c1-38(2,3)33-24-35(46(43-33)26-11-10-12-27(23-26)50-21-22-51-53(4,48)49)40-36(47)39-31-16-17-32(30-14-7-6-13-29(30)31)52-28-15-18-34-41-42-37(45(34)25-28)44-19-8-5-9-20-44/h6-7,10-15,18,23-25,31-32H,5,8-9,16-17,19-22H2,1-4H3,(H2,39,40,47)/t31-,32+/m0/s1
• InChIKey: GHYFJTNXJOLXCA-AJQTZOPKSA-N
• XLogP: 6.33
• TPSA: 154.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-[3-[3-tert-butyl-5-[[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenoxy]ethyl methanesulfonate (CID 86687022) is 2-[3-[3-tert-butyl-5-[[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenoxy]ethyl methanesulfonate.

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

The canonical SMILES for 2-[3-[3-tert-butyl-5-[[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenoxy]ethyl methanesulfonate is CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cccc(OCCOS(C)(=O)=O)c2)n1.

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

The InChIKey is GHYFJTNXJOLXCA-AJQTZOPKSA-N. The full InChI is InChI=1S/C38H46N8O6S/c1-38(2,3)33-24-35(46(43-33)26-11-10-12-27(23-26)50-21-22-51-53(4,48)49)40-36(47)39-31-16-17-32(30-14-7-6-13-29(30)31)52-28-15-18-34-41-42-37(45(34)25-28)44-19-8-5-9-20-44/h6-7,10-15,18,23-25,31-32H,5,8-9,16-17,19-22H2,1-4H3,(H2,39,40,47)/t31-,32+/m0/s1.

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

2-[3-[3-tert-butyl-5-[[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenoxy]ethyl methanesulfonate has a molecular weight of 742.90 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-tert-butyl-5-[[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 86687022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).