1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate

C17H18F6N4O3 — CID 164772622

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(NCc1cccnn1)C1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C17H18F6N4O3/c18-16(19,20)13(17(21,22)23)30-14(29)27-6-3-15(4-7-27)8-11(15)12(28)24-9-10-2-1-5-25-26-10/h1-2,5,11,13H,3-4,6-9H2,(H,24,28)
InChIKeyDQHKFZJDEIMYLL-UHFFFAOYSA-N
MW440.34 g/mol
LogP2.82
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 164772622) has the molecular formula C17H18F6N4O3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID164772622
Molecular FormulaC17H18F6N4O3
Molecular Weight440.34 g/mol
Exact Mass440.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(NCc1cccnn1)C1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C17H18F6N4O3/c18-16(19,20)13(17(21,22)23)30-14(29)27-6-3-15(4-7-27)8-11(15)12(28)24-9-10-2-1-5-25-26-10/h1-2,5,11,13H,3-4,6-9H2,(H,24,28)
InChIKeyDQHKFZJDEIMYLL-UHFFFAOYSA-N
XLogP2.82
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate (CID 164772622) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate is O=C(NCc1cccnn1)C1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is DQHKFZJDEIMYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N4O3/c18-16(19,20)13(17(21,22)23)30-14(29)27-6-3-15(4-7-27)8-11(15)12(28)24-9-10-2-1-5-25-26-10/h1-2,5,11,13H,3-4,6-9H2,(H,24,28).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 440.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(pyridazin-3-ylmethylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 164772622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).