1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen

C14H20F3N3O2 — CID 168892181

IUPAC1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen
SMILESO=C(NCc1ccnc(OC(F)F)c1)NCC12CC1[C@H](F)C2.[H][H].[H][H]
InChIInChI=1S/C14H16F3N3O2.2H2/c15-10-5-14(4-9(10)14)7-20-13(21)19-6-8-1-2-18-11(3-8)22-12(16)17;;/h1-3,9-10,12H,4-7H2,(H2,19,20,21);2*1H/t9?,10-,14?;;/m1../s1
InChIKeyCXAFZVFOBWYANG-AWARTFQFSA-N
MW319.33 g/mol
LogP2.72
Rot. Bonds6

About 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen

1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen (PubChem CID 168892181) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen
PubChem CID168892181
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen
SMILESO=C(NCc1ccnc(OC(F)F)c1)NCC12CC1[C@H](F)C2.[H][H].[H][H]
InChIInChI=1S/C14H16F3N3O2.2H2/c15-10-5-14(4-9(10)14)7-20-13(21)19-6-8-1-2-18-11(3-8)22-12(16)17;;/h1-3,9-10,12H,4-7H2,(H2,19,20,21);2*1H/t9?,10-,14?;;/m1../s1
InChIKeyCXAFZVFOBWYANG-AWARTFQFSA-N
XLogP2.72
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen?
The IUPAC name of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen (CID 168892181) is 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen?
The canonical SMILES for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen is O=C(NCc1ccnc(OC(F)F)c1)NCC12CC1[C@H](F)C2.[H][H].[H][H].
What is the InChIKey of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen?
The InChIKey is CXAFZVFOBWYANG-AWARTFQFSA-N. The full InChI is InChI=1S/C14H16F3N3O2.2H2/c15-10-5-14(4-9(10)14)7-20-13(21)19-6-8-1-2-18-11(3-8)22-12(16)17;;/h1-3,9-10,12H,4-7H2,(H2,19,20,21);2*1H/t9?,10-,14?;;/m1../s1.
What are the key properties of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen?
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen has a molecular weight of 319.33 g/mol, XLogP of 2.72, 6 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-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen is sourced from PubChem (CID 168892181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).