N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide

C15H10F2N4O4 — CID 169330722

IUPACN-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide
SMILESCC(=O)Nc1c(F)ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1F
InChIInChI=1S/C15H10F2N4O4/c1-5(22)19-12-7(16)2-3-8(11(12)17)21-9(23)4-6-10(13(21)18)15(25)20-14(6)24/h2-4H,18H2,1H3,(H,19,22)(H,20,24,25)
InChIKeyNZQJUZKKABAEEJ-UHFFFAOYSA-N
MW348.27 g/mol
LogP0.54
Rot. Bonds2

About N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide

N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide (PubChem CID 169330722) has the molecular formula C15H10F2N4O4 and a molecular weight of 348.27 g/mol. Its IUPAC name is N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide
PubChem CID169330722
Molecular FormulaC15H10F2N4O4
Molecular Weight348.27 g/mol
Exact Mass348.07
IUPAC NameN-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide
SMILESCC(=O)Nc1c(F)ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1F
InChIInChI=1S/C15H10F2N4O4/c1-5(22)19-12-7(16)2-3-8(11(12)17)21-9(23)4-6-10(13(21)18)15(25)20-14(6)24/h2-4H,18H2,1H3,(H,19,22)(H,20,24,25)
InChIKeyNZQJUZKKABAEEJ-UHFFFAOYSA-N
XLogP0.54
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide?
The IUPAC name of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide (CID 169330722) is N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide.
What is the SMILES notation for N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide?
The canonical SMILES for N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide is CC(=O)Nc1c(F)ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1F.
What is the InChIKey of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide?
The InChIKey is NZQJUZKKABAEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O4/c1-5(22)19-12-7(16)2-3-8(11(12)17)21-9(23)4-6-10(13(21)18)15(25)20-14(6)24/h2-4H,18H2,1H3,(H,19,22)(H,20,24,25).
What are the key properties of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide?
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide has a molecular weight of 348.27 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide is sourced from PubChem (CID 169330722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).