1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C39H47ClN8O3S — CID 144753572

About 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 144753572) has the molecular formula C39H47ClN8O3S and a molecular weight of 743.38 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 144753572
• Molecular Formula: C39H47ClN8O3S
• Molecular Weight: 743.38 g/mol
• Exact Mass: 742.32
• IUPAC Name: 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CSOCc1cc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CCC(Oc3ccc4nnc(N5C(C)CCCC5C)n4c3)c3ccccc32)ccc1Cl
• InChI: InChI=1S/C39H47ClN8O3S/c1-24-10-9-11-25(2)47(24)38-44-43-35-19-15-28(22-46(35)38)51-33-18-17-32(29-12-7-8-13-30(29)33)41-37(49)42-36-21-34(39(3,4)5)45-48(36)27-14-16-31(40)26(20-27)23-50-52-6/h7-8,12-16,19-22,24-25,32-33H,9-11,17-18,23H2,1-6H3,(H2,41,42,49)
• InChIKey: PHQAQRDDTQFHLA-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 110.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.38
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 144753572) is 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CSOCc1cc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CCC(Oc3ccc4nnc(N5C(C)CCCC5C)n4c3)c3ccccc32)ccc1Cl.

What is the InChIKey of 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is PHQAQRDDTQFHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47ClN8O3S/c1-24-10-9-11-25(2)47(24)38-44-43-35-19-15-28(22-46(35)38)51-33-18-17-32(29-12-7-8-13-30(29)33)41-37(49)42-36-21-34(39(3,4)5)45-48(36)27-14-16-31(40)26(20-27)23-50-52-6/h7-8,12-16,19-22,24-25,32-33H,9-11,17-18,23H2,1-6H3,(H2,41,42,49).

What are the key properties of 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 743.38 g/mol, XLogP of 9.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-chloro-3-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 144753572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).