1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C26H16F5N5O3 — CID 90128202

IUPAC1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ccnc3nc(CF)c(=O)[nH]c23)c2ccccc12
InChIInChI=1S/C26H16F5N5O3/c27-12-19-24(37)36-22-21(9-10-32-23(22)33-19)39-20-8-7-17(14-3-1-2-4-15(14)20)34-25(38)35-18-11-13(26(29,30)31)5-6-16(18)28/h1-11H,12H2,(H,36,37)(H2,34,35,38)
InChIKeyFNYALYPXSUWCCP-UHFFFAOYSA-N
MW541.44 g/mol
LogP6.53
Rot. Bonds5

About 1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 90128202) has the molecular formula C26H16F5N5O3 and a molecular weight of 541.44 g/mol. Its IUPAC name is 1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID90128202
Molecular FormulaC26H16F5N5O3
Molecular Weight541.44 g/mol
Exact Mass541.12
IUPAC Name1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ccnc3nc(CF)c(=O)[nH]c23)c2ccccc12
InChIInChI=1S/C26H16F5N5O3/c27-12-19-24(37)36-22-21(9-10-32-23(22)33-19)39-20-8-7-17(14-3-1-2-4-15(14)20)34-25(38)35-18-11-13(26(29,30)31)5-6-16(18)28/h1-11H,12H2,(H,36,37)(H2,34,35,38)
InChIKeyFNYALYPXSUWCCP-UHFFFAOYSA-N
XLogP6.53
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b]pyrazin-8-yl]ethyl]naphthalen-1-yl]urea
CID 90320317
1-[2-fluoro-5-(fluoromethyl)phenyl]-3-[4-[[3-oxo-2-(trifluoromethyl)-4H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]urea
CID 90320324
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridin-2-ylurea
CID 141145746
1-[4-[(3-amino-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]-3-(1-phenyl-3-prop-1-en-2-ylpyrazol-5-yl)urea
CID 67962297
1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 10391196
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide
CID 60604524
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-(dimethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 10184638
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57445292
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
1-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;N',N'-dimethylethane-1,2-diamine
CID 159241776
4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid
CID 22573873

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 90128202) is 1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ccnc3nc(CF)c(=O)[nH]c23)c2ccccc12.
What is the InChIKey of 1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is FNYALYPXSUWCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F5N5O3/c27-12-19-24(37)36-22-21(9-10-32-23(22)33-19)39-20-8-7-17(14-3-1-2-4-15(14)20)34-25(38)35-18-11-13(26(29,30)31)5-6-16(18)28/h1-11H,12H2,(H,36,37)(H2,34,35,38).
What are the key properties of 1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 541.44 g/mol, XLogP of 6.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(fluoromethyl)-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90128202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).