N-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide

C27H23F6N5O3 — CID 24830549

IUPACN-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3ccc(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C27H23F6N5O3/c1-15(39)34-9-10-38-24-21(36-23(25(38)40)17-3-5-20(41-2)6-4-17)7-8-22(37-24)35-14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h3-8,11-13H,9-10,14H2,1-2H3,(H,34,39)(H,35,37)
InChIKeyAADDTKRBTBKAOH-UHFFFAOYSA-N
MW579.50 g/mol
LogP5.25
Rot. Bonds8

About N-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide

N-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide (PubChem CID 24830549) has the molecular formula C27H23F6N5O3 and a molecular weight of 579.50 g/mol. Its IUPAC name is N-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
PubChem CID24830549
Molecular FormulaC27H23F6N5O3
Molecular Weight579.50 g/mol
Exact Mass579.17
IUPAC NameN-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3ccc(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C27H23F6N5O3/c1-15(39)34-9-10-38-24-21(36-23(25(38)40)17-3-5-20(41-2)6-4-17)7-8-22(37-24)35-14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h3-8,11-13H,9-10,14H2,1-2H3,(H,34,39)(H,35,37)
InChIKeyAADDTKRBTBKAOH-UHFFFAOYSA-N
XLogP5.25
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide (CID 24830549) is N-[2-[6-[[3,5-bis(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-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide is COc1ccc(-c2nc3ccc(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc3n(CCNC(C)=O)c2=O)cc1.
What is the InChIKey of N-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide?
The InChIKey is AADDTKRBTBKAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N5O3/c1-15(39)34-9-10-38-24-21(36-23(25(38)40)17-3-5-20(41-2)6-4-17)7-8-22(37-24)35-14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h3-8,11-13H,9-10,14H2,1-2H3,(H,34,39)(H,35,37).
What are the key properties of N-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide?
N-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide has a molecular weight of 579.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide is sourced from PubChem (CID 24830549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).