N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide

C26H23F4N5O3 — CID 24830704

IUPACN-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3ccc(NCc4ccc(F)c(C(F)(F)F)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C26H23F4N5O3/c1-15(36)31-11-12-35-24-21(33-23(25(35)37)17-4-6-18(38-2)7-5-17)9-10-22(34-24)32-14-16-3-8-20(27)19(13-16)26(28,29)30/h3-10,13H,11-12,14H2,1-2H3,(H,31,36)(H,32,34)
InChIKeyZQDSQIDDAXWHQJ-UHFFFAOYSA-N
MW529.49 g/mol
LogP4.37
Rot. Bonds8

About N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide

N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide (PubChem CID 24830704) has the molecular formula C26H23F4N5O3 and a molecular weight of 529.49 g/mol. Its IUPAC name is N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
PubChem CID24830704
Molecular FormulaC26H23F4N5O3
Molecular Weight529.49 g/mol
Exact Mass529.17
IUPAC NameN-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3ccc(NCc4ccc(F)c(C(F)(F)F)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C26H23F4N5O3/c1-15(36)31-11-12-35-24-21(33-23(25(35)37)17-4-6-18(38-2)7-5-17)9-10-22(34-24)32-14-16-3-8-20(27)19(13-16)26(28,29)30/h3-10,13H,11-12,14H2,1-2H3,(H,31,36)(H,32,34)
InChIKeyZQDSQIDDAXWHQJ-UHFFFAOYSA-N
XLogP4.37
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide (CID 24830704) is N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide is COc1ccc(-c2nc3ccc(NCc4ccc(F)c(C(F)(F)F)c4)nc3n(CCNC(C)=O)c2=O)cc1.
What is the InChIKey of N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide?
The InChIKey is ZQDSQIDDAXWHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O3/c1-15(36)31-11-12-35-24-21(33-23(25(35)37)17-4-6-18(38-2)7-5-17)9-10-22(34-24)32-14-16-3-8-20(27)19(13-16)26(28,29)30/h3-10,13H,11-12,14H2,1-2H3,(H,31,36)(H,32,34).
What are the key properties of N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide?
N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide has a molecular weight of 529.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide is sourced from PubChem (CID 24830704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).