cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate

C25H27F2N3O5 — CID 175090892

IUPACcyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
SMILESCc1cnc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)OC(=O)C3CC3)C2)c(OC(F)F)c1
InChIInChI=1S/C25H27F2N3O5/c1-14(2)17-6-4-5-7-18(17)25(12-30(13-25)24(33)35-21(31)16-8-9-16)22(32)29-20-19(34-23(26)27)10-15(3)11-28-20/h4-7,10-11,14,16,23H,8-9,12-13H2,1-3H3,(H,28,29,32)
InChIKeyDALABOCLYWTSFM-UHFFFAOYSA-N
MW487.50 g/mol
LogP4.38
Rot. Bonds7

About cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate

cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate (PubChem CID 175090892) has the molecular formula C25H27F2N3O5 and a molecular weight of 487.50 g/mol. Its IUPAC name is cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Namecyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
PubChem CID175090892
Molecular FormulaC25H27F2N3O5
Molecular Weight487.50 g/mol
Exact Mass487.19
IUPAC Namecyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
SMILESCc1cnc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)OC(=O)C3CC3)C2)c(OC(F)F)c1
InChIInChI=1S/C25H27F2N3O5/c1-14(2)17-6-4-5-7-18(17)25(12-30(13-25)24(33)35-21(31)16-8-9-16)22(32)29-20-19(34-23(26)27)10-15(3)11-28-20/h4-7,10-11,14,16,23H,8-9,12-13H2,1-3H3,(H,28,29,32)
InChIKeyDALABOCLYWTSFM-UHFFFAOYSA-N
XLogP4.38
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 146265780
4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 146265852
cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 146265739
N-[4-(difluoromethoxy)-6-methoxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)oxetane-3-carboxamide
CID 167456311
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225
1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane
CID 167456953
[1-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 146265906
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 146265685
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-(3-sulfamoylbutanoyl)azetidine-3-carboxamide
CID 175086364
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-(2H-tetrazole-5-carbonyl)azetidine-3-carboxamide
CID 166512885
1-(5-cyanopyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 146265749
1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 146265857

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?
The IUPAC name of cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate (CID 175090892) is cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate.
What is the SMILES notation for cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?
The canonical SMILES for cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate is Cc1cnc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)OC(=O)C3CC3)C2)c(OC(F)F)c1.
What is the InChIKey of cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?
The InChIKey is DALABOCLYWTSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O5/c1-14(2)17-6-4-5-7-18(17)25(12-30(13-25)24(33)35-21(31)16-8-9-16)22(32)29-20-19(34-23(26)27)10-15(3)11-28-20/h4-7,10-11,14,16,23H,8-9,12-13H2,1-3H3,(H,28,29,32).
What are the key properties of cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?
cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate has a molecular weight of 487.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate is sourced from PubChem (CID 175090892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).