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

C40H43FN8O4S — CID 69014606

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

1-[1-(4-fluoro-3-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (PubChem CID 69014606) has the molecular formula C40H43FN8O4S and a molecular weight of 750.90 g/mol. Its IUPAC name is 1-[1-(4-fluoro-3-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[1-(4-fluoro-3-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
• PubChem CID: 69014606
• Molecular Formula: C40H43FN8O4S
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.31
• IUPAC Name: 1-[1-(4-fluoro-3-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
• SMILES: CCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4cccc(OCCN5CCOCC5)c4)n3c2)n(-c2ccc(F)c(O)c2)n1
• InChI: InChI=1S/C40H43FN8O4S/c1-4-40(2,3)35-24-37(49(46-35)29-12-14-32(41)33(50)23-29)43-39(51)42-25-28-8-5-6-11-34(28)54-31-13-15-36-44-45-38(48(36)26-31)27-9-7-10-30(22-27)53-21-18-47-16-19-52-20-17-47/h5-15,22-24,26,50H,4,16-21,25H2,1-3H3,(H2,42,43,51)
• InChIKey: VQQZVEVXKZYJOR-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 131.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[1-(4-fluoro-3-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (CID 69014606) is 1-[1-(4-fluoro-3-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-[1-(4-fluoro-3-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is CCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4cccc(OCCN5CCOCC5)c4)n3c2)n(-c2ccc(F)c(O)c2)n1.

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

The InChIKey is VQQZVEVXKZYJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN8O4S/c1-4-40(2,3)35-24-37(49(46-35)29-12-14-32(41)33(50)23-29)43-39(51)42-25-28-8-5-6-11-34(28)54-31-13-15-36-44-45-38(48(36)26-31)27-9-7-10-30(22-27)53-21-18-47-16-19-52-20-17-47/h5-15,22-24,26,50H,4,16-21,25H2,1-3H3,(H2,42,43,51).

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

1-[1-(4-fluoro-3-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea has a molecular weight of 750.90 g/mol, XLogP of 7.30, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluoro-3-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 69014606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).