1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea

C25H20F3N5O2 — CID 71679173

IUPAC1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cc(F)c(F)c(Oc2ccc3ncc(N4CCCC4)nc3c2)c1
InChIInChI=1S/C25H20F3N5O2/c26-15-4-3-5-16(10-15)30-25(34)31-17-11-19(27)24(28)22(12-17)35-18-6-7-20-21(13-18)32-23(14-29-20)33-8-1-2-9-33/h3-7,10-14H,1-2,8-9H2,(H2,30,31,34)
InChIKeyVNQFZDJXKZLYAG-UHFFFAOYSA-N
MW479.46 g/mol
LogP6.08
Rot. Bonds5

About 1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea

1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea (PubChem CID 71679173) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea
PubChem CID71679173
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cc(F)c(F)c(Oc2ccc3ncc(N4CCCC4)nc3c2)c1
InChIInChI=1S/C25H20F3N5O2/c26-15-4-3-5-16(10-15)30-25(34)31-17-11-19(27)24(28)22(12-17)35-18-6-7-20-21(13-18)32-23(14-29-20)33-8-1-2-9-33/h3-7,10-14H,1-2,8-9H2,(H2,30,31,34)
InChIKeyVNQFZDJXKZLYAG-UHFFFAOYSA-N
XLogP6.08
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-3-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]urea
CID 71679172
1-[3,4-difluoro-5-(2-morpholin-4-ylpyrido[3,4-b]pyrazine-7-carbonyl)phenyl]-3-(3-fluorophenyl)urea
CID 90080431
1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea
CID 71678839
3-chloro-N-[3,5-difluoro-4-(3-piperazin-1-ylquinoxalin-6-yl)oxyphenyl]benzamide;N-[3,5-difluoro-4-(3-piperazin-1-ylquinoxalin-6-yl)oxyphenyl]-3-fluorobenzamide
CID 158536189
1-(3-fluorophenyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)urea
CID 90545095
1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
CID 89445176
1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71533640
1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 89443327
1-(4-fluorophenyl)-3-[3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443737
N-[3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 174911369
N-[3,4-difluoro-5-(2-morpholin-4-ylpyrido[3,4-b]pyrazine-7-carbonyl)phenyl]-3-fluorobenzamide
CID 90080006
1-(4-chloro-3-fluorophenyl)-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443365

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea (CID 71679173) is 1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1cc(F)c(F)c(Oc2ccc3ncc(N4CCCC4)nc3c2)c1.
What is the InChIKey of 1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea?
The InChIKey is VNQFZDJXKZLYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c26-15-4-3-5-16(10-15)30-25(34)31-17-11-19(27)24(28)22(12-17)35-18-6-7-20-21(13-18)32-23(14-29-20)33-8-1-2-9-33/h3-7,10-14H,1-2,8-9H2,(H2,30,31,34).
What are the key properties of 1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea?
1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea has a molecular weight of 479.46 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-5-(3-pyrrolidin-1-ylquinoxalin-6-yl)oxyphenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 71679173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).