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

C37H39FN8O2S — CID 68949952

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

1-[1-[3-[(dimethylamino)methyl]phenyl]-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-(2-fluoro-5-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (PubChem CID 68949952) has the molecular formula C37H39FN8O2S and a molecular weight of 678.84 g/mol. Its IUPAC name is 1-[1-[3-[(dimethylamino)methyl]phenyl]-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-(2-fluoro-5-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-[(dimethylamino)methyl]phenyl]-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-(2-fluoro-5-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
• PubChem CID: 68949952
• Molecular Formula: C37H39FN8O2S
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.29
• IUPAC Name: 1-[1-[3-[(dimethylamino)methyl]phenyl]-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-(2-fluoro-5-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
• SMILES: CCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4cc(O)ccc4F)n3c2)n(-c2cccc(CN(C)C)c2)n1
• InChI: InChI=1S/C37H39FN8O2S/c1-6-37(2,3)32-20-34(46(43-32)26-12-9-10-24(18-26)22-44(4)5)40-36(48)39-21-25-11-7-8-13-31(25)49-28-15-17-33-41-42-35(45(33)23-28)29-19-27(47)14-16-30(29)38/h7-20,23,47H,6,21-22H2,1-5H3,(H2,39,40,48)
• InChIKey: WAGDMMSDKWKKKL-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 112.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-[(dimethylamino)methyl]phenyl]-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-(2-fluoro-5-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (CID 68949952) is 1-[1-[3-[(dimethylamino)methyl]phenyl]-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-(2-fluoro-5-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-[1-[3-[(dimethylamino)methyl]phenyl]-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-(2-fluoro-5-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is CCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4cc(O)ccc4F)n3c2)n(-c2cccc(CN(C)C)c2)n1.

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

The InChIKey is WAGDMMSDKWKKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN8O2S/c1-6-37(2,3)32-20-34(46(43-32)26-12-9-10-24(18-26)22-44(4)5)40-36(48)39-21-25-11-7-8-13-31(25)49-28-15-17-33-41-42-35(45(33)23-28)29-19-27(47)14-16-30(29)38/h7-20,23,47H,6,21-22H2,1-5H3,(H2,39,40,48).

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

1-[1-[3-[(dimethylamino)methyl]phenyl]-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-(2-fluoro-5-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea has a molecular weight of 678.84 g/mol, XLogP of 7.65, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[(dimethylamino)methyl]phenyl]-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-(2-fluoro-5-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 68949952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).