2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone

C21H16FN4O+ — CID 58024062

IUPAC2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone
SMILESO=C(c1[nH]c(-c2ccc(F)cc2)[n+]2ccccc12)N1CCc2cccnc21
InChIInChI=1S/C21H15FN4O/c22-16-8-6-15(7-9-16)20-24-18(17-5-1-2-12-25(17)20)21(27)26-13-10-14-4-3-11-23-19(14)26/h1-9,11-12H,10,13H2/p+1
InChIKeyILSDQPBBBGMOBN-UHFFFAOYSA-O
MW359.38 g/mol
LogP3.16
Rot. Bonds2

About 2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone

2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone (PubChem CID 58024062) has the molecular formula C21H16FN4O+ and a molecular weight of 359.38 g/mol. Its IUPAC name is 2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone
PubChem CID58024062
Molecular FormulaC21H16FN4O+
Molecular Weight359.38 g/mol
Exact Mass359.13
IUPAC Name2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone
SMILESO=C(c1[nH]c(-c2ccc(F)cc2)[n+]2ccccc12)N1CCc2cccnc21
InChIInChI=1S/C21H15FN4O/c22-16-8-6-15(7-9-16)20-24-18(17-5-1-2-12-25(17)20)21(27)26-13-10-14-4-3-11-23-19(14)26/h1-9,11-12H,10,13H2/p+1
InChIKeyILSDQPBBBGMOBN-UHFFFAOYSA-O
XLogP3.16
TPSA53.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydropyrrolo[2,3-b]pyridin-7-ium-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone;bis(2,2,2-trifluoroacetate)
CID 87653797
2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)imidazo[1,5-a]pyridin-1-yl]methanone
CID 70943840
2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile
CID 166108463
(2-bromophenyl) 2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
CID 59825533
(2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione
CID 177491351
(7-fluoro-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-pyridin-2-ylmethanone
CID 110672747
5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid
CID 154512709
2,3-dihydroindol-1-yl-[7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4775931
1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 71471886
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
3,4-dihydro-2H-1,8-naphthyridin-1-yl-(4-iodo-3-methylphenyl)methanone
CID 166241202
(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one
CID 177465399

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone?
The IUPAC name of 2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone (CID 58024062) is 2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone.
What is the SMILES notation for 2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone?
The canonical SMILES for 2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone is O=C(c1[nH]c(-c2ccc(F)cc2)[n+]2ccccc12)N1CCc2cccnc21.
What is the InChIKey of 2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone?
The InChIKey is ILSDQPBBBGMOBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15FN4O/c22-16-8-6-15(7-9-16)20-24-18(17-5-1-2-12-25(17)20)21(27)26-13-10-14-4-3-11-23-19(14)26/h1-9,11-12H,10,13H2/p+1.
What are the key properties of 2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone?
2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone has a molecular weight of 359.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydropyrrolo[2,3-b]pyridin-1-yl-[3-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methanone is sourced from PubChem (CID 58024062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).