1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea

C16H21F2N3O2 — CID 168891882

IUPAC1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea
SMILESO=C(NCc1ccnc(OC(F)F)c1)NC1CCC2(CCC2)C1
InChIInChI=1S/C16H21F2N3O2/c17-14(18)23-13-8-11(3-7-19-13)10-20-15(22)21-12-2-6-16(9-12)4-1-5-16/h3,7-8,12,14H,1-2,4-6,9-10H2,(H2,20,21,22)
InChIKeyLYJVENZWVFSIDM-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.20
Rot. Bonds5

About 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea

1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea (PubChem CID 168891882) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea
PubChem CID168891882
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea
SMILESO=C(NCc1ccnc(OC(F)F)c1)NC1CCC2(CCC2)C1
InChIInChI=1S/C16H21F2N3O2/c17-14(18)23-13-8-11(3-7-19-13)10-20-15(22)21-12-2-6-16(9-12)4-1-5-16/h3,7-8,12,14H,1-2,4-6,9-10H2,(H2,20,21,22)
InChIKeyLYJVENZWVFSIDM-UHFFFAOYSA-N
XLogP3.20
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-3,3-difluorocyclohexyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892590
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-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892193
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea
CID 168892367
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 168892641
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethylcyclobutyl)urea
CID 168892460
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-(3-ethynylcyclobutyl)urea
CID 168892654
1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen
CID 168892249
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea
CID 168892244
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(3-fluoro-1-bicyclo[2.1.0]pentanyl)methyl]urea
CID 168892300

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea?
The IUPAC name of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea (CID 168891882) is 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea?
The canonical SMILES for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea is O=C(NCc1ccnc(OC(F)F)c1)NC1CCC2(CCC2)C1.
What is the InChIKey of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea?
The InChIKey is LYJVENZWVFSIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c17-14(18)23-13-8-11(3-7-19-13)10-20-15(22)21-12-2-6-16(9-12)4-1-5-16/h3,7-8,12,14H,1-2,4-6,9-10H2,(H2,20,21,22).
What are the key properties of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea?
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea has a molecular weight of 325.36 g/mol, XLogP of 3.20, 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-spiro[3.4]octan-7-ylurea is sourced from PubChem (CID 168891882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).