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

C26H16F5N5O3 — CID 90320324

IUPAC1-[2-fluoro-5-(fluoromethyl)phenyl]-3-[4-[[3-oxo-2-(trifluoromethyl)-4H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]urea
SMILESO=C(Nc1cc(CF)ccc1F)Nc1ccc(Oc2ccnc3[nH]c(=O)c(C(F)(F)F)nc23)c2ccccc12
InChIInChI=1S/C26H16F5N5O3/c27-12-13-5-6-16(28)18(11-13)34-25(38)33-17-7-8-19(15-4-2-1-3-14(15)17)39-20-9-10-32-23-21(20)35-22(24(37)36-23)26(29,30)31/h1-11H,12H2,(H,32,36,37)(H2,33,34,38)
InChIKeyGIDBOFIDGAXFLX-UHFFFAOYSA-N
MW541.44 g/mol
LogP6.53
Rot. Bonds5

About 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

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 (PubChem CID 90320324) has the molecular formula C26H16F5N5O3 and a molecular weight of 541.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-fluoro-5-(fluoromethyl)phenyl]-3-[4-[[3-oxo-2-(trifluoromethyl)-4H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]urea
PubChem CID90320324
Molecular FormulaC26H16F5N5O3
Molecular Weight541.44 g/mol
Exact Mass541.12
IUPAC Name1-[2-fluoro-5-(fluoromethyl)phenyl]-3-[4-[[3-oxo-2-(trifluoromethyl)-4H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]urea
SMILESO=C(Nc1cc(CF)ccc1F)Nc1ccc(Oc2ccnc3[nH]c(=O)c(C(F)(F)F)nc23)c2ccccc12
InChIInChI=1S/C26H16F5N5O3/c27-12-13-5-6-16(28)18(11-13)34-25(38)33-17-7-8-19(15-4-2-1-3-14(15)17)39-20-9-10-32-23-21(20)35-22(24(37)36-23)26(29,30)31/h1-11H,12H2,(H,32,36,37)(H2,33,34,38)
InChIKeyGIDBOFIDGAXFLX-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-[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
tert-butyl N-[4-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]carbamate
CID 46900747
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
8-(4-aminonaphthalen-1-yl)oxy-2-(1,1-difluoroprop-2-enyl)-4H-pyrido[2,3-b]pyrazin-3-one
CID 162556816
2-amino-8-(4-aminonaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one
CID 46901095
1-[1-(3,4-dichlorophenyl)-3-hydroxypyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea
CID 137301428
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 46198207
1-[3-hydroxy-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea
CID 137301438
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 46198208
1-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 123314936
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-[3-hydroxy-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 137301436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cc(CF)ccc1F)Nc1ccc(Oc2ccnc3[nH]c(=O)c(C(F)(F)F)nc23)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is GIDBOFIDGAXFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F5N5O3/c27-12-13-5-6-16(28)18(11-13)34-25(38)33-17-7-8-19(15-4-2-1-3-14(15)17)39-20-9-10-32-23-21(20)35-22(24(37)36-23)26(29,30)31/h1-11H,12H2,(H,32,36,37)(H2,33,34,38).
What are the key properties of 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?
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 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-[2-fluoro-5-(fluoromethyl)phenyl]-3-[4-[[3-oxo-2-(trifluoromethyl)-4H-pyrido[2,3-b]pyrazin-8-yl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 90320324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).