1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea

C30H24F4N6O2 — CID 90320291

IUPAC1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCc2ccnc3[nH]c(=O)cnc23)cc1F)Nc1cc(C(F)(F)F)ccc1CCc1cccnc1
InChIInChI=1S/C30H24F4N6O2/c31-23-14-18(3-7-21-11-13-36-28-27(21)37-17-26(41)40-28)5-10-24(23)38-29(42)39-25-15-22(30(32,33)34)9-8-20(25)6-4-19-2-1-12-35-16-19/h1-2,5,8-17H,3-4,6-7H2,(H,36,40,41)(H2,38,39,42)
InChIKeyLRFRFDSZJGWOBC-UHFFFAOYSA-N
MW576.55 g/mol
LogP6.09
Rot. Bonds8

About 1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea

1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 90320291) has the molecular formula C30H24F4N6O2 and a molecular weight of 576.55 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea
PubChem CID90320291
Molecular FormulaC30H24F4N6O2
Molecular Weight576.55 g/mol
Exact Mass576.19
IUPAC Name1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCc2ccnc3[nH]c(=O)cnc23)cc1F)Nc1cc(C(F)(F)F)ccc1CCc1cccnc1
InChIInChI=1S/C30H24F4N6O2/c31-23-14-18(3-7-21-11-13-36-28-27(21)37-17-26(41)40-28)5-10-24(23)38-29(42)39-25-15-22(30(32,33)34)9-8-20(25)6-4-19-2-1-12-35-16-19/h1-2,5,8-17H,3-4,6-7H2,(H,36,40,41)(H2,38,39,42)
InChIKeyLRFRFDSZJGWOBC-UHFFFAOYSA-N
XLogP6.09
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea (CID 90320291) is 1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(CCc2ccnc3[nH]c(=O)cnc23)cc1F)Nc1cc(C(F)(F)F)ccc1CCc1cccnc1.
What is the InChIKey of 1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is LRFRFDSZJGWOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N6O2/c31-23-14-18(3-7-21-11-13-36-28-27(21)37-17-26(41)40-28)5-10-24(23)38-29(42)39-25-15-22(30(32,33)34)9-8-20(25)6-4-19-2-1-12-35-16-19/h1-2,5,8-17H,3-4,6-7H2,(H,36,40,41)(H2,38,39,42).
What are the key properties of 1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 576.55 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90320291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).