2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid

C23H25F4N3O5 — CID 167456990

About 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid

2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid (PubChem CID 167456990) has the molecular formula C23H25F4N3O5 and a molecular weight of 499.46 g/mol. Its IUPAC name is 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid
• PubChem CID: 167456990
• Molecular Formula: C23H25F4N3O5
• Molecular Weight: 499.46 g/mol
• Exact Mass: 499.17
• IUPAC Name: 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid
• SMILES: COc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CC(C(F)(F)C(=O)O)C2)c(OC(F)F)n1
• InChI: InChI=1S/C23H25F4N3O5/c1-12(2)15-6-4-5-7-17(15)30(14-10-13(11-14)23(26,27)20(31)32)22(33)28-16-8-9-18(34-3)29-19(16)35-21(24)25/h4-9,12-14,21H,10-11H2,1-3H3,(H,28,33)(H,31,32)
• InChIKey: YXXSEJIFENKQDZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.46
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid?

The IUPAC name of 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid (CID 167456990) is 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid.

What is the SMILES notation for 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid?

The canonical SMILES for 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid is COc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CC(C(F)(F)C(=O)O)C2)c(OC(F)F)n1.

What is the InChIKey of 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid?

The InChIKey is YXXSEJIFENKQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O5/c1-12(2)15-6-4-5-7-17(15)30(14-10-13(11-14)23(26,27)20(31)32)22(33)28-16-8-9-18(34-3)29-19(16)35-21(24)25/h4-9,12-14,21H,10-11H2,1-3H3,(H,28,33)(H,31,32).

What are the key properties of 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid?

2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid has a molecular weight of 499.46 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 167456990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).