3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid

C26H29F2N3O6 — CID 166512843

About 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid

3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid (PubChem CID 166512843) has the molecular formula C26H29F2N3O6 and a molecular weight of 517.53 g/mol. Its IUPAC name is 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid
• PubChem CID: 166512843
• Molecular Formula: C26H29F2N3O6
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.20
• IUPAC Name: 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid
• SMILES: Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CC3(C(=O)O)COC3)C2)c(OC(F)F)n1
• InChI: InChI=1S/C26H29F2N3O6/c1-15(2)17-6-4-5-7-18(17)26(11-31(12-26)20(32)10-25(23(34)35)13-36-14-25)22(33)30-19-9-8-16(3)29-21(19)37-24(27)28/h4-9,15,24H,10-14H2,1-3H3,(H,30,33)(H,34,35)
• InChIKey: BZSONQPDUXPNMI-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid?

The IUPAC name of 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid (CID 166512843) is 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid.

What is the SMILES notation for 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid?

The canonical SMILES for 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid is Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CC3(C(=O)O)COC3)C2)c(OC(F)F)n1.

What is the InChIKey of 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid?

The InChIKey is BZSONQPDUXPNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O6/c1-15(2)17-6-4-5-7-18(17)26(11-31(12-26)20(32)10-25(23(34)35)13-36-14-25)22(33)30-19-9-8-16(3)29-21(19)37-24(27)28/h4-9,15,24H,10-14H2,1-3H3,(H,30,33)(H,34,35).

What are the key properties of 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid?

3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid has a molecular weight of 517.53 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 166512843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).