2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate

C38H45FN8O6S — CID 144753522

About 2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate

2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate (PubChem CID 144753522) has the molecular formula C38H45FN8O6S and a molecular weight of 760.89 g/mol. Its IUPAC name is 2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate
• PubChem CID: 144753522
• Molecular Formula: C38H45FN8O6S
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.32
• IUPAC Name: 2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate
• SMILES: CC(C)(C)c1cc(NC(=O)NC2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cc(F)cc(OCCOS(C)(=O)=O)c2)n1
• InChI: InChI=1S/C38H45FN8O6S/c1-38(2,3)33-23-35(47(44-33)26-20-25(39)21-28(22-26)51-18-19-52-54(4,49)50)41-36(48)40-31-13-14-32(30-11-7-6-10-29(30)31)53-27-12-15-34-42-43-37(46(34)24-27)45-16-8-5-9-17-45/h6-7,10-12,15,20-24,31-32H,5,8-9,13-14,16-19H2,1-4H3,(H2,40,41,48)/t31?,32-/m1/s1
• InChIKey: FRDMJTAQWJFVID-IADGFXSZSA-N
• XLogP: 6.47
• TPSA: 154.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	6.47
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-[[(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]-5-fluorophenoxy]ethyl methanesulfonate?

The IUPAC name of 2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate (CID 144753522) is 2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate.

What is the SMILES notation for 2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate?

The canonical SMILES for 2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate is CC(C)(C)c1cc(NC(=O)NC2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cc(F)cc(OCCOS(C)(=O)=O)c2)n1.

What is the InChIKey of 2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate?

The InChIKey is FRDMJTAQWJFVID-IADGFXSZSA-N. The full InChI is InChI=1S/C38H45FN8O6S/c1-38(2,3)33-23-35(47(44-33)26-20-25(39)21-28(22-26)51-18-19-52-54(4,49)50)41-36(48)40-31-13-14-32(30-11-7-6-10-29(30)31)53-27-12-15-34-42-43-37(46(34)24-27)45-16-8-5-9-17-45/h6-7,10-12,15,20-24,31-32H,5,8-9,13-14,16-19H2,1-4H3,(H2,40,41,48)/t31?,32-/m1/s1.

What are the key properties of 2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate?

2-[3-[3-tert-butyl-5-[[(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]-5-fluorophenoxy]ethyl methanesulfonate has a molecular weight of 760.89 g/mol, XLogP of 6.47, 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-[[(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]-5-fluorophenoxy]ethyl methanesulfonate is sourced from PubChem (CID 144753522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).