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

C28H18F7N5O2 — CID 90320317

IUPAC1-[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
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(CCc2ccnc3nc(C(F)(F)F)c(=O)[nH]c23)c2ccccc12
InChIInChI=1S/C28H18F7N5O2/c29-19-9-8-16(27(30,31)32)13-21(19)38-26(42)37-20-10-7-14(17-3-1-2-4-18(17)20)5-6-15-11-12-36-24-22(15)39-25(41)23(40-24)28(33,34)35/h1-4,7-13H,5-6H2,(H,39,41)(H2,37,38,42)
InChIKeyUDCSWWIFNREWAU-UHFFFAOYSA-N
MW589.47 g/mol
LogP7.08
Rot. Bonds5

About 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

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 (PubChem CID 90320317) has the molecular formula C28H18F7N5O2 and a molecular weight of 589.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90320317
Molecular FormulaC28H18F7N5O2
Molecular Weight589.47 g/mol
Exact Mass589.13
IUPAC Name1-[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
SMILESO=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(CCc2ccnc3nc(C(F)(F)F)c(=O)[nH]c23)c2ccccc12
InChIInChI=1S/C28H18F7N5O2/c29-19-9-8-16(27(30,31)32)13-21(19)38-26(42)37-20-10-7-14(17-3-1-2-4-18(17)20)5-6-15-11-12-36-24-22(15)39-25(41)23(40-24)28(33,34)35/h1-4,7-13H,5-6H2,(H,39,41)(H2,37,38,42)
InChIKeyUDCSWWIFNREWAU-UHFFFAOYSA-N
XLogP7.08
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.47
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(CCc2ccnc3nc(C(F)(F)F)c(=O)[nH]c23)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is UDCSWWIFNREWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F7N5O2/c29-19-9-8-16(27(30,31)32)13-21(19)38-26(42)37-20-10-7-14(17-3-1-2-4-18(17)20)5-6-15-11-12-36-24-22(15)39-25(41)23(40-24)28(33,34)35/h1-4,7-13H,5-6H2,(H,39,41)(H2,37,38,42).
What are the key properties of 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?
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 has a molecular weight of 589.47 g/mol, XLogP of 7.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90320317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).