5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid

C24H27F2N3O5 — CID 167456964

About 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid

5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid (PubChem CID 167456964) has the molecular formula C24H27F2N3O5 and a molecular weight of 475.49 g/mol. Its IUPAC name is 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid
• PubChem CID: 167456964
• Molecular Formula: C24H27F2N3O5
• Molecular Weight: 475.49 g/mol
• Exact Mass: 475.19
• IUPAC Name: 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid
• SMILES: COc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CC3(C2)CC3C(=O)O)c(OC(F)F)n1
• InChI: InChI=1S/C24H27F2N3O5/c1-13(2)15-6-4-5-7-18(15)29(14-10-24(11-14)12-16(24)21(30)31)23(32)27-17-8-9-19(33-3)28-20(17)34-22(25)26/h4-9,13-14,16,22H,10-12H2,1-3H3,(H,27,32)(H,30,31)
• InChIKey: TXLBYGNPDQHTIH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.49
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid?

The IUPAC name of 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid (CID 167456964) is 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid.

What is the SMILES notation for 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid?

The canonical SMILES for 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid is COc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CC3(C2)CC3C(=O)O)c(OC(F)F)n1.

What is the InChIKey of 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid?

The InChIKey is TXLBYGNPDQHTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O5/c1-13(2)15-6-4-5-7-18(15)29(14-10-24(11-14)12-16(24)21(30)31)23(32)27-17-8-9-19(33-3)28-20(17)34-22(25)26/h4-9,13-14,16,22H,10-12H2,1-3H3,(H,27,32)(H,30,31).

What are the key properties of 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid?

5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid has a molecular weight of 475.49 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]spiro[2.3]hexane-2-carboxylic acid is sourced from PubChem (CID 167456964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).