1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea

C14H15F2N3O2 — CID 168892654

IUPAC1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea
SMILESC#CC1CC(NC(=O)NCc2ccnc(OC(F)F)c2)C1
InChIInChI=1S/C14H15F2N3O2/c1-2-9-5-11(6-9)19-14(20)18-8-10-3-4-17-12(7-10)21-13(15)16/h1,3-4,7,9,11,13H,5-6,8H2,(H2,18,19,20)
InChIKeyKMIRLHQYTHRJSE-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.89
Rot. Bonds5

About 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea

1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea (PubChem CID 168892654) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea
PubChem CID168892654
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea
SMILESC#CC1CC(NC(=O)NCc2ccnc(OC(F)F)c2)C1
InChIInChI=1S/C14H15F2N3O2/c1-2-9-5-11(6-9)19-14(20)18-8-10-3-4-17-12(7-10)21-13(15)16/h1,3-4,7,9,11,13H,5-6,8H2,(H2,18,19,20)
InChIKeyKMIRLHQYTHRJSE-UHFFFAOYSA-N
XLogP1.89
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea
CID 168892367
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethylcyclobutyl)urea
CID 168892460
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen
CID 168892522
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3,3-dimethylcyclobutyl)urea;molecular hydrogen
CID 168892298
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 168892641
1-[(1R)-3,3-difluorocyclohexyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892590
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea
CID 168891882
1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen
CID 168892249
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen
CID 168892336
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea
CID 168892244
1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea
CID 168892368
1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892193

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea?
The IUPAC name of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea (CID 168892654) is 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea?
The canonical SMILES for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea is C#CC1CC(NC(=O)NCc2ccnc(OC(F)F)c2)C1.
What is the InChIKey of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea?
The InChIKey is KMIRLHQYTHRJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-2-9-5-11(6-9)19-14(20)18-8-10-3-4-17-12(7-10)21-13(15)16/h1,3-4,7,9,11,13H,5-6,8H2,(H2,18,19,20).
What are the key properties of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea?
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea has a molecular weight of 295.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea is sourced from PubChem (CID 168892654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).