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

C39H47FN8O4 — CID 118661225

About 1-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-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-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 118661225) has the molecular formula C39H47FN8O4 and a molecular weight of 710.85 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-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-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 118661225
• Molecular Formula: C39H47FN8O4
• Molecular Weight: 710.85 g/mol
• Exact Mass: 710.37
• IUPAC Name: 1-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5(C)C)n4c3)c3ccccc32)n(-c2ccc(F)c(OCCO)c2)n1
• InChI: InChI=1S/C39H47FN8O4/c1-38(2,3)33-23-35(48(45-33)25-12-14-29(40)32(22-25)51-21-20-49)42-36(50)41-30-15-16-31(28-11-7-6-10-27(28)30)52-26-13-17-34-43-44-37(46(34)24-26)47-19-9-8-18-39(47,4)5/h6-7,10-14,17,22-24,30-31,49H,8-9,15-16,18-21H2,1-5H3,(H2,41,42,50)/t30-,31+/m0/s1
• InChIKey: HPRIKVKULAXANP-IOWSJCHKSA-N
• XLogP: 7.27
• TPSA: 131.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.85
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-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-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 118661225) is 1-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-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-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-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-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5(C)C)n4c3)c3ccccc32)n(-c2ccc(F)c(OCCO)c2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-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 HPRIKVKULAXANP-IOWSJCHKSA-N. The full InChI is InChI=1S/C39H47FN8O4/c1-38(2,3)33-23-35(48(45-33)25-12-14-29(40)32(22-25)51-21-20-49)42-36(50)41-30-15-16-31(28-11-7-6-10-27(28)30)52-26-13-17-34-43-44-37(46(34)24-26)47-19-9-8-18-39(47,4)5/h6-7,10-14,17,22-24,30-31,49H,8-9,15-16,18-21H2,1-5H3,(H2,41,42,50)/t30-,31+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-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-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-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 710.85 g/mol, XLogP of 7.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-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 118661225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).