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

C21H17F2N5O3 — CID 157455453

IUPAC1-[6-(2,2-difluoroethyl)-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(CC(F)F)cc2C1
InChIInChI=1S/C21H17F2N5O3/c22-20(23)7-16-6-14-11-27(12-15(14)10-25-16)21(29)8-18-19(28(30)31)4-3-17(26-18)13-2-1-5-24-9-13/h1-6,9-10,20H,7-8,11-12H2
InChIKeySBWNJBNBRIHVQL-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.34
Rot. Bonds6

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

1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone (PubChem CID 157455453) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone
PubChem CID157455453
Molecular FormulaC21H17F2N5O3
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name1-[6-(2,2-difluoroethyl)-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(CC(F)F)cc2C1
InChIInChI=1S/C21H17F2N5O3/c22-20(23)7-16-6-14-11-27(12-15(14)10-25-16)21(29)8-18-19(28(30)31)4-3-17(26-18)13-2-1-5-24-9-13/h1-6,9-10,20H,7-8,11-12H2
InChIKeySBWNJBNBRIHVQL-UHFFFAOYSA-N
XLogP3.34
TPSA102.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.34
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

1-[(3-Methyl-2-pyridinyl)methyl]-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
CID 44514766
(3,3-Difluoropyrrolidin-1-yl)-[1-(4-pyridin-2-ylpyridin-3-yl)piperidin-4-yl]methanone
CID 118450693
9-[(4-Methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72893415
9-[(4-Methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70781868
1-(5,7-Dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 154765501
(5S)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one
CID 58431780
1-[5-(4-Acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one
CID 58447727
1-[5-(4-Acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one
CID 58447807
1-[5-(4-Acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one
CID 58447901
2-[2-(3-fluorophenyl)pyridin-4-yl]-3-nitro-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
CID 60118387
trans-6-(2,5-Difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one
CID 67389622
(5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one
CID 67389624

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone (CID 157455453) is 1-[6-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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(CC(F)F)cc2C1.
What is the InChIKey of 1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone?
The InChIKey is SBWNJBNBRIHVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c22-20(23)7-16-6-14-11-27(12-15(14)10-25-16)21(29)8-18-19(28(30)31)4-3-17(26-18)13-2-1-5-24-9-13/h1-6,9-10,20H,7-8,11-12H2.
What are the key properties of 1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone?
1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone has a molecular weight of 425.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone is sourced from PubChem (CID 157455453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).