1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone

C23H20FN5O3 — CID 157199905

IUPAC1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone
SMILESO=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1Cc2cnc(N3CCC3)cc2C1
InChIInChI=1S/C23H20FN5O3/c24-18-4-2-15(3-5-18)19-6-7-21(29(31)32)20(26-19)11-23(30)28-13-16-10-22(27-8-1-9-27)25-12-17(16)14-28/h2-7,10,12H,1,8-9,11,13-14H2
InChIKeyWCTAKWFCTFVEDO-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.49
Rot. Bonds5

About 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone

1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone (PubChem CID 157199905) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone
PubChem CID157199905
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone
SMILESO=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1Cc2cnc(N3CCC3)cc2C1
InChIInChI=1S/C23H20FN5O3/c24-18-4-2-15(3-5-18)19-6-7-21(29(31)32)20(26-19)11-23(30)28-13-16-10-22(27-8-1-9-27)25-12-17(16)14-28/h2-7,10,12H,1,8-9,11,13-14H2
InChIKeyWCTAKWFCTFVEDO-UHFFFAOYSA-N
XLogP3.49
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone (CID 157199905) is 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone is O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1Cc2cnc(N3CCC3)cc2C1.
What is the InChIKey of 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone?
The InChIKey is WCTAKWFCTFVEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c24-18-4-2-15(3-5-18)19-6-7-21(29(31)32)20(26-19)11-23(30)28-13-16-10-22(27-8-1-9-27)25-12-17(16)14-28/h2-7,10,12H,1,8-9,11,13-14H2.
What are the key properties of 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone?
1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone has a molecular weight of 433.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone is sourced from PubChem (CID 157199905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).