1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea

C27H19F2N5O — CID 163372167

IUPAC1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C27H19F2N5O/c28-20-5-1-18(2-6-20)25-26(19-3-7-21(29)8-4-19)34-24-15-22(9-10-23(24)33-25)32-27(35)31-16-17-11-13-30-14-12-17/h1-15H,16H2,(H2,31,32,35)
InChIKeyGYSZICQPJWAVNY-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.96
Rot. Bonds5

About 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea

1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 163372167) has the molecular formula C27H19F2N5O and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea
PubChem CID163372167
Molecular FormulaC27H19F2N5O
Molecular Weight467.48 g/mol
Exact Mass467.16
IUPAC Name1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C27H19F2N5O/c28-20-5-1-18(2-6-20)25-26(19-3-7-21(29)8-4-19)34-24-15-22(9-10-23(24)33-25)32-27(35)31-16-17-11-13-30-14-12-17/h1-15H,16H2,(H2,31,32,35)
InChIKeyGYSZICQPJWAVNY-UHFFFAOYSA-N
XLogP5.96
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(cyclopropylmethyl)urea;molecular hydrogen
CID 163372176
[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid
CID 118453878
1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea
CID 170297200
1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea
CID 156743585
N-[(3,5-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778558
N-[2-(4-fluorophenyl)ethyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231083
1-[4-[(4-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231176
1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea
CID 169286552
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
N-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135222520
1-[6-(methylamino)naphthalen-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 21454522
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea (CID 163372167) is 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is GYSZICQPJWAVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N5O/c28-20-5-1-18(2-6-20)25-26(19-3-7-21(29)8-4-19)34-24-15-22(9-10-23(24)33-25)32-27(35)31-16-17-11-13-30-14-12-17/h1-15H,16H2,(H2,31,32,35).
What are the key properties of 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea?
1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 467.48 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 163372167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).