7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C16H21F3N4O4S — CID 118744789

IUPAC7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC3(CCN(S(=O)(=O)C4CC4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2S.C2HF3O2/c1-11-6-15-13(16-7-11)17-8-14(9-17)4-5-18(10-14)21(19,20)12-2-3-12;3-2(4,5)1(6)7/h6-7,12H,2-5,8-10H2,1H3;(H,6,7)
InChIKeyDYPDHVBHSZXKAJ-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.42
Rot. Bonds3

About 7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 118744789) has the molecular formula C16H21F3N4O4S and a molecular weight of 422.43 g/mol. Its IUPAC name is 7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID118744789
Molecular FormulaC16H21F3N4O4S
Molecular Weight422.43 g/mol
Exact Mass422.12
IUPAC Name7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC3(CCN(S(=O)(=O)C4CC4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2S.C2HF3O2/c1-11-6-15-13(16-7-11)17-8-14(9-17)4-5-18(10-14)21(19,20)12-2-3-12;3-2(4,5)1(6)7/h6-7,12H,2-5,8-10H2,1H3;(H,6,7)
InChIKeyDYPDHVBHSZXKAJ-UHFFFAOYSA-N
XLogP1.42
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 118744789) is 7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Cc1cnc(N2CC3(CCN(S(=O)(=O)C4CC4)C3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is DYPDHVBHSZXKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S.C2HF3O2/c1-11-6-15-13(16-7-11)17-8-14(9-17)4-5-18(10-14)21(19,20)12-2-3-12;3-2(4,5)1(6)7/h6-7,12H,2-5,8-10H2,1H3;(H,6,7).
What are the key properties of 7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 422.43 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).