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

C16H19FN6O3 — CID 154993953

IUPAC4-[5-(2-fluoroazetidine-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)N4CCC4F)[nH]c32)C=CN1C=O
InChIInChI=1S/C16H19FN6O3/c1-18-20-14-6-10(2-4-21(14)8-24)23-9-26-12-7-11(19-15(12)23)16(25)22-5-3-13(22)17/h2,4,6-8,13-14,18-20H,3,5,9H2,1H3
InChIKeyUMOUOHXQEZKZQQ-UHFFFAOYSA-N
MW362.37 g/mol
LogP0.23
Rot. Bonds5

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

4-[5-(2-fluoroazetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde (PubChem CID 154993953) has the molecular formula C16H19FN6O3 and a molecular weight of 362.37 g/mol. Its IUPAC name is 4-[5-(2-fluoroazetidine-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-fluoroazetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde
PubChem CID154993953
Molecular FormulaC16H19FN6O3
Molecular Weight362.37 g/mol
Exact Mass362.15
IUPAC Name4-[5-(2-fluoroazetidine-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)N4CCC4F)[nH]c32)C=CN1C=O
InChIInChI=1S/C16H19FN6O3/c1-18-20-14-6-10(2-4-21(14)8-24)23-9-26-12-7-11(19-15(12)23)16(25)22-5-3-13(22)17/h2,4,6-8,13-14,18-20H,3,5,9H2,1H3
InChIKeyUMOUOHXQEZKZQQ-UHFFFAOYSA-N
XLogP0.23
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 50.23
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
4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-fluoro-N-methylbenzamide
CID 154993959
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
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
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
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
7-[5-[(2R)-2-fluoropyrrolidine-1-carbonyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methyl-4,5-dihydrocyclopenta[c]diazepin-3-one
CID 163863146

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-fluoroazetidine-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-fluoroazetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde (CID 154993953) is 4-[5-(2-fluoroazetidine-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-fluoroazetidine-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-fluoroazetidine-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)N4CCC4F)[nH]c32)C=CN1C=O.
What is the InChIKey of 4-[5-(2-fluoroazetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde?
The InChIKey is UMOUOHXQEZKZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O3/c1-18-20-14-6-10(2-4-21(14)8-24)23-9-26-12-7-11(19-15(12)23)16(25)22-5-3-13(22)17/h2,4,6-8,13-14,18-20H,3,5,9H2,1H3.
What are the key properties of 4-[5-(2-fluoroazetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(2-methylhydrazinyl)-2H-pyridine-1-carbaldehyde?
4-[5-(2-fluoroazetidine-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 362.37 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-fluoroazetidine-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 154993953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).