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

C20H15F2N5O3 — CID 159462048

IUPAC1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone
SMILESO=C(Cc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(C(F)F)cc2C1
InChIInChI=1S/C20H15F2N5O3/c21-20(22)17-6-13-10-26(11-14(13)9-24-17)19(28)7-16-18(27(29)30)4-3-15(25-16)12-2-1-5-23-8-12/h1-6,8-9,20H,7,10-11H2
InChIKeyAYBLHYSWEYUMPW-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.47
Rot. Bonds5

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

1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone (PubChem CID 159462048) has the molecular formula C20H15F2N5O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone
PubChem CID159462048
Molecular FormulaC20H15F2N5O3
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone
SMILESO=C(Cc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(C(F)F)cc2C1
InChIInChI=1S/C20H15F2N5O3/c21-20(22)17-6-13-10-26(11-14(13)9-24-17)19(28)7-16-18(27(29)30)4-3-15(25-16)12-2-1-5-23-8-12/h1-6,8-9,20H,7,10-11H2
InChIKeyAYBLHYSWEYUMPW-UHFFFAOYSA-N
XLogP3.47
TPSA102.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.47
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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Related Compounds

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CID 70781868
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CID 154765501
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Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone?
The IUPAC name of 1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone (CID 159462048) is 1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone?
The canonical SMILES for 1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone is O=C(Cc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(C(F)F)cc2C1.
What is the InChIKey of 1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone?
The InChIKey is AYBLHYSWEYUMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3/c21-20(22)17-6-13-10-26(11-14(13)9-24-17)19(28)7-16-18(27(29)30)4-3-15(25-16)12-2-1-5-23-8-12/h1-6,8-9,20H,7,10-11H2.
What are the key properties of 1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone?
1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone has a molecular weight of 411.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone is sourced from PubChem (CID 159462048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).