4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C18H17FN4O3 — CID 169329516

IUPAC4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(N3CCCCC3)c(F)c1)C(=O)NC2=O
InChIInChI=1S/C18H17FN4O3/c19-12-8-10(4-5-13(12)22-6-2-1-3-7-22)23-14(24)9-11-15(16(23)20)18(26)21-17(11)25/h4-5,8-9H,1-3,6-7,20H2,(H,21,25,26)
InChIKeyBSXHXZFAFMPOGU-UHFFFAOYSA-N
MW356.36 g/mol
LogP1.43
Rot. Bonds2

About 4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329516) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329516
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(N3CCCCC3)c(F)c1)C(=O)NC2=O
InChIInChI=1S/C18H17FN4O3/c19-12-8-10(4-5-13(12)22-6-2-1-3-7-22)23-14(24)9-11-15(16(23)20)18(26)21-17(11)25/h4-5,8-9H,1-3,6-7,20H2,(H,21,25,26)
InChIKeyBSXHXZFAFMPOGU-UHFFFAOYSA-N
XLogP1.43
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328079
4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328619
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid
CID 169330823
4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327740
4-amino-5-[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327857
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-[3-(piperidine-1-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329684
4-amino-5-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329456
4-amino-5-(5-chloro-2-morpholin-4-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328685

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329516) is 4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(N3CCCCC3)c(F)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is BSXHXZFAFMPOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c19-12-8-10(4-5-13(12)22-6-2-1-3-7-22)23-14(24)9-11-15(16(23)20)18(26)21-17(11)25/h4-5,8-9H,1-3,6-7,20H2,(H,21,25,26).
What are the key properties of 4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 356.36 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).