(5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane

C13H19FN4O2S — CID 97482196

IUPAC(5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane
SMILESCS(=O)(=O)N1CCC[C@]12CCCN(c1ncc(F)cn1)C2
InChIInChI=1S/C13H19FN4O2S/c1-21(19,20)18-7-3-5-13(18)4-2-6-17(10-13)12-15-8-11(14)9-16-12/h8-9H,2-7,10H2,1H3/t13-/m0/s1
InChIKeyBHRJHVHBXKWBRQ-ZDUSSCGKSA-N
MW314.39 g/mol
LogP1.01
Rot. Bonds2

About (5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane

(5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane (PubChem CID 97482196) has the molecular formula C13H19FN4O2S and a molecular weight of 314.39 g/mol. Its IUPAC name is (5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane
PubChem CID97482196
Molecular FormulaC13H19FN4O2S
Molecular Weight314.39 g/mol
Exact Mass314.12
IUPAC Name(5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane
SMILESCS(=O)(=O)N1CCC[C@]12CCCN(c1ncc(F)cn1)C2
InChIInChI=1S/C13H19FN4O2S/c1-21(19,20)18-7-3-5-13(18)4-2-6-17(10-13)12-15-8-11(14)9-16-12/h8-9H,2-7,10H2,1H3/t13-/m0/s1
InChIKeyBHRJHVHBXKWBRQ-ZDUSSCGKSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane?
The IUPAC name of (5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane (CID 97482196) is (5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane.
What is the SMILES notation for (5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane?
The canonical SMILES for (5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane is CS(=O)(=O)N1CCC[C@]12CCCN(c1ncc(F)cn1)C2.
What is the InChIKey of (5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane?
The InChIKey is BHRJHVHBXKWBRQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19FN4O2S/c1-21(19,20)18-7-3-5-13(18)4-2-6-17(10-13)12-15-8-11(14)9-16-12/h8-9H,2-7,10H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane?
(5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane has a molecular weight of 314.39 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(5-fluoropyrimidin-2-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane is sourced from PubChem (CID 97482196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).