[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

C23H20FN3O4S — CID 27355516

IUPAC[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1cccnc1Sc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O4S/c24-16-8-10-17(11-9-16)27(14-12-20(25)28)21(29)15-31-23(30)19-7-4-13-26-22(19)32-18-5-2-1-3-6-18/h1-11,13H,12,14-15H2,(H2,25,28)
InChIKeySJLIYGCCYIIOAX-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.44
Rot. Bonds9

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 27355516) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID27355516
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1cccnc1Sc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O4S/c24-16-8-10-17(11-9-16)27(14-12-20(25)28)21(29)15-31-23(30)19-7-4-13-26-22(19)32-18-5-2-1-3-6-18/h1-11,13H,12,14-15H2,(H2,25,28)
InChIKeySJLIYGCCYIIOAX-UHFFFAOYSA-N
XLogP3.44
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 24526825
[2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 4843523
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 24526221
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 27356188
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 24526169
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 27309884
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764903
(3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 25481978
3-(N-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]anilino)propanamide
CID 37324442
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 37325499
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 27310320

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 27355516) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is NC(=O)CCN(C(=O)COC(=O)c1cccnc1Sc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is SJLIYGCCYIIOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c24-16-8-10-17(11-9-16)27(14-12-20(25)28)21(29)15-31-23(30)19-7-4-13-26-22(19)32-18-5-2-1-3-6-18/h1-11,13H,12,14-15H2,(H2,25,28).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 27355516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).