1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane

C17H20F6N4O3S — CID 165078682

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane
SMILESCc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)nn1.S
InChIInChI=1S/C17H18F6N4O3.H2S/c1-9-2-3-11(26-25-9)24-12(28)10-8-15(10)4-6-27(7-5-15)14(29)30-13(16(18,19)20)17(21,22)23;/h2-3,10,13H,4-8H2,1H3,(H,24,26,28);1H2/t10-;/m1./s1
InChIKeyUTGFPZQWTACJES-HNCPQSOCSA-N
MW474.43 g/mol
LogP3.57
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane

1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane (PubChem CID 165078682) has the molecular formula C17H20F6N4O3S and a molecular weight of 474.43 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane
PubChem CID165078682
Molecular FormulaC17H20F6N4O3S
Molecular Weight474.43 g/mol
Exact Mass474.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane
SMILESCc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)nn1.S
InChIInChI=1S/C17H18F6N4O3.H2S/c1-9-2-3-11(26-25-9)24-12(28)10-8-15(10)4-6-27(7-5-15)14(29)30-13(16(18,19)20)17(21,22)23;/h2-3,10,13H,4-8H2,1H3,(H,24,26,28);1H2/t10-;/m1./s1
InChIKeyUTGFPZQWTACJES-HNCPQSOCSA-N
XLogP3.57
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299166
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 164772562
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-carbamoyl-3-pyridinyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299058
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 164772580
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate
CID 167068826
tert-butyl 2-[[6-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 163299121
6-(4,4-dimethylpentan-2-yl)-N-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]-6-azaspiro[2.5]octane-2-carboxamide
CID 152675294
1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate
CID 138619180
7-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 151741390
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
CID 123818864
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 89480970
1,1,1,3,3,3-hexafluoropropan-2-yl 1-acetyl-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142538557

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane (CID 165078682) is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane is Cc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)nn1.S.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane?
The InChIKey is UTGFPZQWTACJES-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H18F6N4O3.H2S/c1-9-2-3-11(26-25-9)24-12(28)10-8-15(10)4-6-27(7-5-15)14(29)30-13(16(18,19)20)17(21,22)23;/h2-3,10,13H,4-8H2,1H3,(H,24,26,28);1H2/t10-;/m1./s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane?
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane has a molecular weight of 474.43 g/mol, XLogP of 3.57, 3 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 (2S)-2-[(6-methylpyridazin-3-yl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate;sulfane is sourced from PubChem (CID 165078682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).