1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea

C27H18F3N7O3 — CID 58931239

IUPAC1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)ccnc2cc1OCCn1ccnn1
InChIInChI=1S/C27H18F3N7O3/c1-31-24-14-18-23(15-26(24)39-11-10-37-9-8-33-36-37)32-7-6-25(18)40-17-3-5-22(20(30)13-17)35-27(38)34-21-4-2-16(28)12-19(21)29/h2-9,12-15H,10-11H2,(H2,34,35,38)
InChIKeyPGRUSGAYIOHMIO-UHFFFAOYSA-N
MW545.48 g/mol
LogP6.31
Rot. Bonds8

About 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea

1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea (PubChem CID 58931239) has the molecular formula C27H18F3N7O3 and a molecular weight of 545.48 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea
PubChem CID58931239
Molecular FormulaC27H18F3N7O3
Molecular Weight545.48 g/mol
Exact Mass545.14
IUPAC Name1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)ccnc2cc1OCCn1ccnn1
InChIInChI=1S/C27H18F3N7O3/c1-31-24-14-18-23(15-26(24)39-11-10-37-9-8-33-36-37)32-7-6-25(18)40-17-3-5-22(20(30)13-17)35-27(38)34-21-4-2-16(28)12-19(21)29/h2-9,12-15H,10-11H2,(H2,34,35,38)
InChIKeyPGRUSGAYIOHMIO-UHFFFAOYSA-N
XLogP6.31
TPSA107.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea
CID 59439303
1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 58930816
1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 58931254
1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
CID 58930980
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one
CID 58272839
1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea
CID 58931266
1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one
CID 58272165
1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 10166579
1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
CID 58931469
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 22936280
N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide
CID 59791951
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22667181

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea (CID 58931239) is 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)ccnc2cc1OCCn1ccnn1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea?
The InChIKey is PGRUSGAYIOHMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N7O3/c1-31-24-14-18-23(15-26(24)39-11-10-37-9-8-33-36-37)32-7-6-25(18)40-17-3-5-22(20(30)13-17)35-27(38)34-21-4-2-16(28)12-19(21)29/h2-9,12-15H,10-11H2,(H2,34,35,38).
What are the key properties of 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea?
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea has a molecular weight of 545.48 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58931239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).