1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

C37H39FN8O3S — CID 135800148

About 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (PubChem CID 135800148) has the molecular formula C37H39FN8O3S and a molecular weight of 694.84 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
• PubChem CID: 135800148
• Molecular Formula: C37H39FN8O3S
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.28
• IUPAC Name: 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
• SMILES: CN(C)CCOc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4cc(F)ccc4O)n3c2)c1
• InChI: InChI=1S/C37H39FN8O3S/c1-37(2,3)32-21-34(46(43-32)26-10-8-11-27(20-26)49-18-17-44(4)5)40-36(48)39-22-24-9-6-7-12-31(24)50-28-14-16-33-41-42-35(45(33)23-28)29-19-25(38)13-15-30(29)47/h6-16,19-21,23,47H,17-18,22H2,1-5H3,(H2,39,40,48)
• InChIKey: VXGRRHBBZXYNES-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 121.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (CID 135800148) is 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is CN(C)CCOc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4cc(F)ccc4O)n3c2)c1.

What is the InChIKey of 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?

The InChIKey is VXGRRHBBZXYNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN8O3S/c1-37(2,3)32-21-34(46(43-32)26-10-8-11-27(20-26)49-18-17-44(4)5)40-36(48)39-22-24-9-6-7-12-31(24)50-28-14-16-33-41-42-35(45(33)23-28)29-19-25(38)13-15-30(29)47/h6-16,19-21,23,47H,17-18,22H2,1-5H3,(H2,39,40,48).

What are the key properties of 1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?

1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea has a molecular weight of 694.84 g/mol, XLogP of 7.14, 11 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-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 135800148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).