1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea

C35H35F4N5O5S — CID 155528814

About 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea

1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea (PubChem CID 155528814) has the molecular formula C35H35F4N5O5S and a molecular weight of 713.75 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea
• PubChem CID: 155528814
• Molecular Formula: C35H35F4N5O5S
• Molecular Weight: 713.75 g/mol
• Exact Mass: 713.23
• IUPAC Name: 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea
• SMILES: COc1cc2c(Oc3c(F)cc(NC(=O)NN4C(=O)C(C)(C)SC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C35H35F4N5O5S/c1-35(2)33(45)44(32(50-35)30-22(36)8-6-9-23(30)37)42-34(46)41-20-16-24(38)31(25(39)17-20)49-27-10-11-40-26-19-29(28(47-3)18-21(26)27)48-15-7-14-43-12-4-5-13-43/h6,8-11,16-19,32H,4-5,7,12-15H2,1-3H3,(H2,41,42,46)
• InChIKey: HBSOADJFRLWLGU-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.75
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea?

The IUPAC name of 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea (CID 155528814) is 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea.

What is the SMILES notation for 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea?

The canonical SMILES for 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea is COc1cc2c(Oc3c(F)cc(NC(=O)NN4C(=O)C(C)(C)SC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCCC1.

What is the InChIKey of 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea?

The InChIKey is HBSOADJFRLWLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N5O5S/c1-35(2)33(45)44(32(50-35)30-22(36)8-6-9-23(30)37)42-34(46)41-20-16-24(38)31(25(39)17-20)49-27-10-11-40-26-19-29(28(47-3)18-21(26)27)48-15-7-14-43-12-4-5-13-43/h6,8-11,16-19,32H,4-5,7,12-15H2,1-3H3,(H2,41,42,46).

What are the key properties of 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea?

1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea has a molecular weight of 713.75 g/mol, XLogP of 7.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-difluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-5,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 155528814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).