4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde

C17H20F2N6O3 — CID 163578204

IUPAC4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde
SMILESCNNC1C=C(N2COc3cc(C(=O)N4CCCC4(F)F)[nH]c32)C=CN1C=O
InChIInChI=1S/C17H20F2N6O3/c1-20-22-14-7-11(3-6-23(14)9-26)24-10-28-13-8-12(21-15(13)24)16(27)25-5-2-4-17(25,18)19/h3,6-9,14,20-22H,2,4-5,10H2,1H3
InChIKeyGFIZLOXODNAHFS-UHFFFAOYSA-N
MW394.38 g/mol
LogP0.92
Rot. Bonds5

About 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde

4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde (PubChem CID 163578204) has the molecular formula C17H20F2N6O3 and a molecular weight of 394.38 g/mol. Its IUPAC name is 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde
PubChem CID163578204
Molecular FormulaC17H20F2N6O3
Molecular Weight394.38 g/mol
Exact Mass394.16
IUPAC Name4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde
SMILESCNNC1C=C(N2COc3cc(C(=O)N4CCCC4(F)F)[nH]c32)C=CN1C=O
InChIInChI=1S/C17H20F2N6O3/c1-20-22-14-7-11(3-6-23(14)9-26)24-10-28-13-8-12(21-15(13)24)16(27)25-5-2-4-17(25,18)19/h3,6-9,14,20-22H,2,4-5,10H2,1H3
InChIKeyGFIZLOXODNAHFS-UHFFFAOYSA-N
XLogP0.92
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde
CID 154993946
2-[5-(3,3-Difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-5-methyl-1,4-dihydropyrrolo[3,4-b]pyrrol-6-one
CID 154993947
4-[5-(2-fluoroazetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde
CID 154993953
7-[5-(4-Fluoro-4-methylpiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 154993960
2-[5-[(3S)-3-fluoro-3-methylpyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-5-methyl-1,4-dihydropyrrolo[3,4-b]pyrrol-6-one
CID 154994334
N-(2-fluoro-2-methylpropyl)-3-[1-formyl-2-(2-methylhydrazinyl)-2H-pyridin-4-yl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazole-5-carboxamide
CID 154995051
[3-(3-Fluorophenyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 154995084
[3-(3,4-Difluorophenyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 154995152
Azetidin-1-yl-[3-(4-fluorophenyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone
CID 154995159
[3-(2-Fluorophenyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 154995160
Azetidin-1-yl-[3-(3-fluorophenyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone
CID 154995165
7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 163729430

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde?
The IUPAC name of 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde (CID 163578204) is 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde?
The canonical SMILES for 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde is CNNC1C=C(N2COc3cc(C(=O)N4CCCC4(F)F)[nH]c32)C=CN1C=O.
What is the InChIKey of 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde?
The InChIKey is GFIZLOXODNAHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6O3/c1-20-22-14-7-11(3-6-23(14)9-26)24-10-28-13-8-12(21-15(13)24)16(27)25-5-2-4-17(25,18)19/h3,6-9,14,20-22H,2,4-5,10H2,1H3.
What are the key properties of 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde?
4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde has a molecular weight of 394.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 163578204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).