1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea

C45H34F4N10O3 — CID 177046818

IUPAC1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea
SMILESCCNC(=O)Nc1cnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)c(-c4cc(-c5nc6ncc(NC(=O)NCCOC)cc6nc5-c5ccc(F)cc5)ccc4F)c3)nc2c1
InChIInChI=1S/C45H34F4N10O3/c1-3-50-44(60)54-30-20-37-42(52-22-30)58-39(25-6-12-29(47)13-7-25)40(57-37)26-8-14-34(48)32(18-26)33-19-27(9-15-35(33)49)41-38(24-4-10-28(46)11-5-24)56-36-21-31(23-53-43(36)59-41)55-45(61)51-16-17-62-2/h4-15,18-23H,3,16-17H2,1-2H3,(H2,50,54,60)(H2,51,55,61)
InChIKeyRNJXBWLFPMPFIP-UHFFFAOYSA-N
MW838.83 g/mol
LogP9.16
Rot. Bonds11

About 1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea

1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea (PubChem CID 177046818) has the molecular formula C45H34F4N10O3 and a molecular weight of 838.83 g/mol. Its IUPAC name is 1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea
PubChem CID177046818
Molecular FormulaC45H34F4N10O3
Molecular Weight838.83 g/mol
Exact Mass838.28
IUPAC Name1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea
SMILESCCNC(=O)Nc1cnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)c(-c4cc(-c5nc6ncc(NC(=O)NCCOC)cc6nc5-c5ccc(F)cc5)ccc4F)c3)nc2c1
InChIInChI=1S/C45H34F4N10O3/c1-3-50-44(60)54-30-20-37-42(52-22-30)58-39(25-6-12-29(47)13-7-25)40(57-37)26-8-14-34(48)32(18-26)33-19-27(9-15-35(33)49)41-38(24-4-10-28(46)11-5-24)56-36-21-31(23-53-43(36)59-41)55-45(61)51-16-17-62-2/h4-15,18-23H,3,16-17H2,1-2H3,(H2,50,54,60)(H2,51,55,61)
InChIKeyRNJXBWLFPMPFIP-UHFFFAOYSA-N
XLogP9.16
TPSA168.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.83
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea?
The IUPAC name of 1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea (CID 177046818) is 1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea.
What is the SMILES notation for 1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea?
The canonical SMILES for 1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea is CCNC(=O)Nc1cnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)c(-c4cc(-c5nc6ncc(NC(=O)NCCOC)cc6nc5-c5ccc(F)cc5)ccc4F)c3)nc2c1.
What is the InChIKey of 1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea?
The InChIKey is RNJXBWLFPMPFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34F4N10O3/c1-3-50-44(60)54-30-20-37-42(52-22-30)58-39(25-6-12-29(47)13-7-25)40(57-37)26-8-14-34(48)32(18-26)33-19-27(9-15-35(33)49)41-38(24-4-10-28(46)11-5-24)56-36-21-31(23-53-43(36)59-41)55-45(61)51-16-17-62-2/h4-15,18-23H,3,16-17H2,1-2H3,(H2,50,54,60)(H2,51,55,61).
What are the key properties of 1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea?
1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea has a molecular weight of 838.83 g/mol, XLogP of 9.16, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea is sourced from PubChem (CID 177046818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).