1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea

C34H35F3N6O5S — CID 155519139

IUPAC1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea
SMILESCOc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C34H35F3N6O5S/c1-41-11-13-42(14-12-41)10-3-15-47-31-19-27-23(18-30(31)46-2)28(8-9-38-27)48-29-7-4-21(16-25(29)37)33-43(32(44)20-49-33)40-34(45)39-26-6-5-22(35)17-24(26)36/h4-9,16-19,33H,3,10-15,20H2,1-2H3,(H2,39,40,45)
InChIKeyMDXPQQJSGHVAGT-UHFFFAOYSA-N
MW696.75 g/mol
LogP5.78
Rot. Bonds11

About 1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea

1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea (PubChem CID 155519139) has the molecular formula C34H35F3N6O5S and a molecular weight of 696.75 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea
PubChem CID155519139
Molecular FormulaC34H35F3N6O5S
Molecular Weight696.75 g/mol
Exact Mass696.23
IUPAC Name1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea
SMILESCOc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C34H35F3N6O5S/c1-41-11-13-42(14-12-41)10-3-15-47-31-19-27-23(18-30(31)46-2)28(8-9-38-27)48-29-7-4-21(16-25(29)37)33-43(32(44)20-49-33)40-34(45)39-26-6-5-22(35)17-24(26)36/h4-9,16-19,33H,3,10-15,20H2,1-2H3,(H2,39,40,45)
InChIKeyMDXPQQJSGHVAGT-UHFFFAOYSA-N
XLogP5.78
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea (CID 155519139) is 1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea is COc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea?
The InChIKey is MDXPQQJSGHVAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O5S/c1-41-11-13-42(14-12-41)10-3-15-47-31-19-27-23(18-30(31)46-2)28(8-9-38-27)48-29-7-4-21(16-25(29)37)33-43(32(44)20-49-33)40-34(45)39-26-6-5-22(35)17-24(26)36/h4-9,16-19,33H,3,10-15,20H2,1-2H3,(H2,39,40,45).
What are the key properties of 1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea?
1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea has a molecular weight of 696.75 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxo-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 155519139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).