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

C18H20F2N6O4 — CID 154993946

IUPAC(2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde
SMILESCOCN/N=c1/cc(N2COc3cc(C(=O)N4CCC(F)(F)C4)[nH]c32)ccn1C=O
InChIInChI=1S/C18H20F2N6O4/c1-29-9-21-23-15-6-12(2-4-25(15)10-27)26-11-30-14-7-13(22-16(14)26)17(28)24-5-3-18(19,20)8-24/h2,4,6-7,10,21-22H,3,5,8-9,11H2,1H3/b23-15-
InChIKeyCFERKIOUDYSKOK-HAHDFKILSA-N
MW422.39 g/mol
LogP0.83
Rot. Bonds6

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

(2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde (PubChem CID 154993946) has the molecular formula C18H20F2N6O4 and a molecular weight of 422.39 g/mol. Its IUPAC name is (2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde.

Molecular Properties

Compound Name(2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde
PubChem CID154993946
Molecular FormulaC18H20F2N6O4
Molecular Weight422.39 g/mol
Exact Mass422.15
IUPAC Name(2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde
SMILESCOCN/N=c1/cc(N2COc3cc(C(=O)N4CCC(F)(F)C4)[nH]c32)ccn1C=O
InChIInChI=1S/C18H20F2N6O4/c1-29-9-21-23-15-6-12(2-4-25(15)10-27)26-11-30-14-7-13(22-16(14)26)17(28)24-5-3-18(19,20)8-24/h2,4,6-7,10,21-22H,3,5,8-9,11H2,1H3/b23-15-
InChIKeyCFERKIOUDYSKOK-HAHDFKILSA-N
XLogP0.83
TPSA104.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde?
The IUPAC name of (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) is (2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde.
What is the SMILES notation for (2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde?
The canonical SMILES for (2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde is COCN/N=c1/cc(N2COc3cc(C(=O)N4CCC(F)(F)C4)[nH]c32)ccn1C=O.
What is the InChIKey of (2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde?
The InChIKey is CFERKIOUDYSKOK-HAHDFKILSA-N. The full InChI is InChI=1S/C18H20F2N6O4/c1-29-9-21-23-15-6-12(2-4-25(15)10-27)26-11-30-14-7-13(22-16(14)26)17(28)24-5-3-18(19,20)8-24/h2,4,6-7,10,21-22H,3,5,8-9,11H2,1H3/b23-15-.
What are the key properties of (2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde?
(2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde has a molecular weight of 422.39 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde is sourced from PubChem (CID 154993946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).