N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide

C21H13F3N4O4 — CID 169329964

IUPACN-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide
SMILESNc1c2c(cc(=O)n1-c1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC2=O
InChIInChI=1S/C21H13F3N4O4/c22-21(23,24)11-7-5-10(6-8-11)18(30)26-13-3-1-2-4-14(13)28-15(29)9-12-16(17(28)25)20(32)27-19(12)31/h1-9H,25H2,(H,26,30)(H,27,31,32)
InChIKeyDRAIZYKSRMYKFI-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.57
Rot. Bonds3

About N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide

N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 169329964) has the molecular formula C21H13F3N4O4 and a molecular weight of 442.35 g/mol. Its IUPAC name is N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide
PubChem CID169329964
Molecular FormulaC21H13F3N4O4
Molecular Weight442.35 g/mol
Exact Mass442.09
IUPAC NameN-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide
SMILESNc1c2c(cc(=O)n1-c1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC2=O
InChIInChI=1S/C21H13F3N4O4/c22-21(23,24)11-7-5-10(6-8-11)18(30)26-13-3-1-2-4-14(13)28-15(29)9-12-16(17(28)25)20(32)27-19(12)31/h1-9H,25H2,(H,26,30)(H,27,31,32)
InChIKeyDRAIZYKSRMYKFI-UHFFFAOYSA-N
XLogP2.57
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]acetamide
CID 169328798
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327699
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 43074055
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
CID 169330662
tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169328566
4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331408
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
4-amino-5-[2-(3-methylphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327671
4-amino-5-[2-(2-fluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329599

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide (CID 169329964) is N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide is Nc1c2c(cc(=O)n1-c1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC2=O.
What is the InChIKey of N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is DRAIZYKSRMYKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O4/c22-21(23,24)11-7-5-10(6-8-11)18(30)26-13-3-1-2-4-14(13)28-15(29)9-12-16(17(28)25)20(32)27-19(12)31/h1-9H,25H2,(H,26,30)(H,27,31,32).
What are the key properties of N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide?
N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 442.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 169329964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).