2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid

C27H34F2N2O4 — CID 171586500

IUPAC2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid
SMILESCCCCOc1ccc(-c2c(F)cc(NC3CC4(C3)CC(C(=O)O)C4)cc2F)c(OCCCC)n1
InChIInChI=1S/C27H34F2N2O4/c1-3-5-9-34-23-8-7-20(25(31-23)35-10-6-4-2)24-21(28)11-18(12-22(24)29)30-19-15-27(16-19)13-17(14-27)26(32)33/h7-8,11-12,17,19,30H,3-6,9-10,13-16H2,1-2H3,(H,32,33)
InChIKeyACYSEEKMLDTJBP-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.44
Rot. Bonds12

About 2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid

2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 171586500) has the molecular formula C27H34F2N2O4 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID171586500
Molecular FormulaC27H34F2N2O4
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Name2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid
SMILESCCCCOc1ccc(-c2c(F)cc(NC3CC4(C3)CC(C(=O)O)C4)cc2F)c(OCCCC)n1
InChIInChI=1S/C27H34F2N2O4/c1-3-5-9-34-23-8-7-20(25(31-23)35-10-6-4-2)24-21(28)11-18(12-22(24)29)30-19-15-27(16-19)13-17(14-27)26(32)33/h7-8,11-12,17,19,30H,3-6,9-10,13-16H2,1-2H3,(H,32,33)
InChIKeyACYSEEKMLDTJBP-UHFFFAOYSA-N
XLogP6.44
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid (CID 171586500) is 2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid is CCCCOc1ccc(-c2c(F)cc(NC3CC4(C3)CC(C(=O)O)C4)cc2F)c(OCCCC)n1.
What is the InChIKey of 2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is ACYSEEKMLDTJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2O4/c1-3-5-9-34-23-8-7-20(25(31-23)35-10-6-4-2)24-21(28)11-18(12-22(24)29)30-19-15-27(16-19)13-17(14-27)26(32)33/h7-8,11-12,17,19,30H,3-6,9-10,13-16H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid?
2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dibutoxy-3-pyridinyl)-3,5-difluoroanilino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 171586500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).