4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide

C18H14F3N3O4 — CID 4604520

IUPAC4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESO=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O4/c19-18(20,21)28-12-7-5-11(6-8-12)23-14(25)4-2-10-24-16(26)13-3-1-9-22-15(13)17(24)27/h1,3,5-9H,2,4,10H2,(H,23,25)
InChIKeyBRTZXLOMQCEHNQ-UHFFFAOYSA-N
MW393.32 g/mol
LogP3.00
Rot. Bonds6

About 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide

4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide (PubChem CID 4604520) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
PubChem CID4604520
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESO=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O4/c19-18(20,21)28-12-7-5-11(6-8-12)23-14(25)4-2-10-24-16(26)13-3-1-9-22-15(13)17(24)27/h1,3,5-9H,2,4,10H2,(H,23,25)
InChIKeyBRTZXLOMQCEHNQ-UHFFFAOYSA-N
XLogP3.00
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide (CID 4604520) is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide is O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is BRTZXLOMQCEHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c19-18(20,21)28-12-7-5-11(6-8-12)23-14(25)4-2-10-24-16(26)13-3-1-9-22-15(13)17(24)27/h1,3,5-9H,2,4,10H2,(H,23,25).
What are the key properties of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 393.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 4604520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).