2-[[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid

C27H34F2N4O6 — CID 153372102

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

2-[[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid (PubChem CID 153372102) has the molecular formula C27H34F2N4O6 and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-[[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid
• PubChem CID: 153372102
• Molecular Formula: C27H34F2N4O6
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.24
• IUPAC Name: 2-[[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid
• SMILES: COCCN(CC(=O)O)CC(=O)N1CC(C(=O)Nc2ccc(C)nc2OC(F)F)(c2ccccc2C(C)C)C1
• InChI: InChI=1S/C27H34F2N4O6/c1-17(2)19-7-5-6-8-20(19)27(25(37)31-21-10-9-18(3)30-24(21)39-26(28)29)15-33(16-27)22(34)13-32(11-12-38-4)14-23(35)36/h5-10,17,26H,11-16H2,1-4H3,(H,31,37)(H,35,36)
• InChIKey: TUIHBIYIYDNLMA-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid (CID 153372102) is 2-[[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid.

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

The canonical SMILES for 2-[[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)CC(=O)N1CC(C(=O)Nc2ccc(C)nc2OC(F)F)(c2ccccc2C(C)C)C1.

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

The InChIKey is TUIHBIYIYDNLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O6/c1-17(2)19-7-5-6-8-20(19)27(25(37)31-21-10-9-18(3)30-24(21)39-26(28)29)15-33(16-27)22(34)13-32(11-12-38-4)14-23(35)36/h5-10,17,26H,11-16H2,1-4H3,(H,31,37)(H,35,36).

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

2-[[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid has a molecular weight of 548.59 g/mol, XLogP of 2.87, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 153372102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).