tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate

C24H28FN3O3 — CID 157026467

IUPACtert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)c1ccc(C(O)(c2cncc(C#N)c2)C2(F)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C24H28FN3O3/c1-16(2)18-6-8-19(9-7-18)24(30,20-10-17(11-26)12-27-13-20)23(25)14-28(15-23)21(29)31-22(3,4)5/h6-10,12-13,16,30H,14-15H2,1-5H3
InChIKeyYABUWBWVESKPPE-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 157026467) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate
PubChem CID157026467
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Nametert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)c1ccc(C(O)(c2cncc(C#N)c2)C2(F)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C24H28FN3O3/c1-16(2)18-6-8-19(9-7-18)24(30,20-10-17(11-26)12-27-13-20)23(25)14-28(15-23)21(29)31-22(3,4)5/h6-10,12-13,16,30H,14-15H2,1-5H3
InChIKeyYABUWBWVESKPPE-UHFFFAOYSA-N
XLogP4.27
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate
CID 157026489
tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate
CID 157025931
tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate
CID 177254977
1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one
CID 166525472
tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 66757695
tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate
CID 146552213
tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 155344135
3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
CID 167524172
(2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol
CID 171854706
benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate
CID 175874312
tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
CID 146425632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate (CID 157026467) is tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate is CC(C)c1ccc(C(O)(c2cncc(C#N)c2)C2(F)CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is YABUWBWVESKPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-16(2)18-6-8-19(9-7-18)24(30,20-10-17(11-26)12-27-13-20)23(25)14-28(15-23)21(29)31-22(3,4)5/h6-10,12-13,16,30H,14-15H2,1-5H3.
What are the key properties of tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 425.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 157026467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).