[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C24H24FN3O5 — CID 55398656

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cccnc2Nc2ccccc2F)c1
InChIInChI=1S/C24H24FN3O5/c1-15(18-13-16(31-2)10-11-21(18)32-3)27-22(29)14-33-24(30)17-7-6-12-26-23(17)28-20-9-5-4-8-19(20)25/h4-13,15H,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyGNIIKLOEOXKRIN-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.02
Rot. Bonds9

About [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 55398656) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID55398656
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cccnc2Nc2ccccc2F)c1
InChIInChI=1S/C24H24FN3O5/c1-15(18-13-16(31-2)10-11-21(18)32-3)27-22(29)14-33-24(30)17-7-6-12-26-23(17)28-20-9-5-4-8-19(20)25/h4-13,15H,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyGNIIKLOEOXKRIN-UHFFFAOYSA-N
XLogP4.02
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400463
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200265
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203471
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 46609550
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425579
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 9477708
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 46608419
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806776
[2-(2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyanilino)pyridine-3-carboxylate
CID 42967528
[2-(cyclopropylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2546779
phenacyl 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 41030181

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 55398656) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is COc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cccnc2Nc2ccccc2F)c1.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is GNIIKLOEOXKRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5/c1-15(18-13-16(31-2)10-11-21(18)32-3)27-22(29)14-33-24(30)17-7-6-12-26-23(17)28-20-9-5-4-8-19(20)25/h4-13,15H,14H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 55398656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).