5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide

C22H27FN4O2 — CID 175383093

IUPAC5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide
SMILESCC(C)c1ccc(C(O)(c2cncc(C(N)=NO)c2)C2(F)CN(C3CC3)C2)cc1
InChIInChI=1S/C22H27FN4O2/c1-14(2)15-3-5-17(6-4-15)22(28,21(23)12-27(13-21)19-7-8-19)18-9-16(10-25-11-18)20(24)26-29/h3-6,9-11,14,19,28-29H,7-8,12-13H2,1-2H3,(H2,24,26)
InChIKeyVJHRTPYNLMPDMG-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.72
Rot. Bonds6

About 5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide

5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide (PubChem CID 175383093) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide.

Molecular Properties

Compound Name5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide
PubChem CID175383093
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide
SMILESCC(C)c1ccc(C(O)(c2cncc(C(N)=NO)c2)C2(F)CN(C3CC3)C2)cc1
InChIInChI=1S/C22H27FN4O2/c1-14(2)15-3-5-17(6-4-15)22(28,21(23)12-27(13-21)19-7-8-19)18-9-16(10-25-11-18)20(24)26-29/h3-6,9-11,14,19,28-29H,7-8,12-13H2,1-2H3,(H2,24,26)
InChIKeyVJHRTPYNLMPDMG-UHFFFAOYSA-N
XLogP2.72
TPSA94.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 157026243
(1-cyclopropyl-3-methylazetidin-3-yl)-[5-[1-cyclopropyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 170161793
4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol
CID 157026060
5-tert-butyl-N'-hydroxypyridine-3-carboximidamide
CID 122198369
1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 166525414
3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol
CID 175382570
5-[(R)-hydroxy-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid
CID 157026170
tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 157026062
5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 157026054
(R)-(1,3-dimethylazetidin-3-yl)-[5-(5,5-dimethyloxolan-2-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157026295
1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol
CID 175382622
(R)-(1,3-dimethylazetidin-3-yl)-[5-(oxolan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157026584

Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide?
The IUPAC name of 5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide (CID 175383093) is 5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide.
What is the SMILES notation for 5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide?
The canonical SMILES for 5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide is CC(C)c1ccc(C(O)(c2cncc(C(N)=NO)c2)C2(F)CN(C3CC3)C2)cc1.
What is the InChIKey of 5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide?
The InChIKey is VJHRTPYNLMPDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-14(2)15-3-5-17(6-4-15)22(28,21(23)12-27(13-21)19-7-8-19)18-9-16(10-25-11-18)20(24)26-29/h3-6,9-11,14,19,28-29H,7-8,12-13H2,1-2H3,(H2,24,26).
What are the key properties of 5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide?
5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide has a molecular weight of 398.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclopropyl-3-fluoroazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-N'-hydroxypyridine-3-carboximidamide is sourced from PubChem (CID 175383093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).