6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

C20H21FN4O2 — CID 131995218

IUPAC6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC=C/C(=C\N)N1C(=O)c2c(C)cc(-c3cncc(OC(C)F)c3)nc2C1C
InChIInChI=1S/C20H21FN4O2/c1-5-15(8-22)25-12(3)19-18(20(25)26)11(2)6-17(24-19)14-7-16(10-23-9-14)27-13(4)21/h5-10,12-13H,1,22H2,2-4H3/b15-8+
InChIKeyAHEUCAONRTWSDJ-OVCLIPMQSA-N
MW368.41 g/mol
LogP3.65
Rot. Bonds5

About 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 131995218) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID131995218
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC=C/C(=C\N)N1C(=O)c2c(C)cc(-c3cncc(OC(C)F)c3)nc2C1C
InChIInChI=1S/C20H21FN4O2/c1-5-15(8-22)25-12(3)19-18(20(25)26)11(2)6-17(24-19)14-7-16(10-23-9-14)27-13(4)21/h5-10,12-13H,1,22H2,2-4H3/b15-8+
InChIKeyAHEUCAONRTWSDJ-OVCLIPMQSA-N
XLogP3.65
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 131995218) is 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is C=C/C(=C\N)N1C(=O)c2c(C)cc(-c3cncc(OC(C)F)c3)nc2C1C.
What is the InChIKey of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AHEUCAONRTWSDJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-5-15(8-22)25-12(3)19-18(20(25)26)11(2)6-17(24-19)14-7-16(10-23-9-14)27-13(4)21/h5-10,12-13H,1,22H2,2-4H3/b15-8+.
What are the key properties of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 368.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-2-[5-(1-fluoroethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 131995218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).