3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea

C24H30F2N4O3 — CID 167456586

About 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea

3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea (PubChem CID 167456586) has the molecular formula C24H30F2N4O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea
• PubChem CID: 167456586
• Molecular Formula: C24H30F2N4O3
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.23
• IUPAC Name: 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea
• SMILES: COc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CC3CCC2N3C)c(OC(F)F)n1
• InChI: InChI=1S/C24H30F2N4O3/c1-14(2)16-7-5-6-8-18(16)30(20-13-15-9-11-19(20)29(15)3)24(31)27-17-10-12-21(32-4)28-22(17)33-23(25)26/h5-8,10,12,14-15,19-20,23H,9,11,13H2,1-4H3,(H,27,31)
• InChIKey: UKVWGZLZTODGJH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea?

The IUPAC name of 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea (CID 167456586) is 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea.

What is the SMILES notation for 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea?

The canonical SMILES for 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea is COc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CC3CCC2N3C)c(OC(F)F)n1.

What is the InChIKey of 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea?

The InChIKey is UKVWGZLZTODGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O3/c1-14(2)16-7-5-6-8-18(16)30(20-13-15-9-11-19(20)29(15)3)24(31)27-17-10-12-21(32-4)28-22(17)33-23(25)26/h5-8,10,12,14-15,19-20,23H,9,11,13H2,1-4H3,(H,27,31).

What are the key properties of 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea?

3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea has a molecular weight of 460.53 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)-1-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 167456586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).