7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C16H20F3N3O4S — CID 118742780

IUPAC7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CN(c3ccccn3)C2)C1
InChIInChI=1S/C14H19N3O2S.C2HF3O2/c18-20(19,12-4-5-12)17-8-6-14(11-17)9-16(10-14)13-3-1-2-7-15-13;3-2(4,5)1(6)7/h1-3,7,12H,4-6,8-11H2;(H,6,7)
InChIKeyHAHQZSFEDMJKRB-UHFFFAOYSA-N
MW407.41 g/mol
LogP1.72
Rot. Bonds3

About 7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 118742780) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID118742780
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CN(c3ccccn3)C2)C1
InChIInChI=1S/C14H19N3O2S.C2HF3O2/c18-20(19,12-4-5-12)17-8-6-14(11-17)9-16(10-14)13-3-1-2-7-15-13;3-2(4,5)1(6)7/h1-3,7,12H,4-6,8-11H2;(H,6,7)
InChIKeyHAHQZSFEDMJKRB-UHFFFAOYSA-N
XLogP1.72
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 118742780) is 7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CN(c3ccccn3)C2)C1.
What is the InChIKey of 7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is HAHQZSFEDMJKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S.C2HF3O2/c18-20(19,12-4-5-12)17-8-6-14(11-17)9-16(10-14)13-3-1-2-7-15-13;3-2(4,5)1(6)7/h1-3,7,12H,4-6,8-11H2;(H,6,7).
What are the key properties of 7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 407.41 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).