[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

C18H21F3N2O4S — CID 155861809

IUPAC[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CC2(CC(OCC3CC3)CS2)C1
InChIInChI=1S/C16H20N2O2S.C2HF3O2/c19-15(13-3-5-17-6-4-13)18-10-16(11-18)7-14(9-21-16)20-8-12-1-2-12;3-2(4,5)1(6)7/h3-6,12,14H,1-2,7-11H2;(H,6,7)
InChIKeyLRKXFSDWJKNKJY-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.84
Rot. Bonds4

About [7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155861809) has the molecular formula C18H21F3N2O4S and a molecular weight of 418.44 g/mol. Its IUPAC name is [7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155861809
Molecular FormulaC18H21F3N2O4S
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC Name[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CC2(CC(OCC3CC3)CS2)C1
InChIInChI=1S/C16H20N2O2S.C2HF3O2/c19-15(13-3-5-17-6-4-13)18-10-16(11-18)7-14(9-21-16)20-8-12-1-2-12;3-2(4,5)1(6)7/h3-6,12,14H,1-2,7-11H2;(H,6,7)
InChIKeyLRKXFSDWJKNKJY-UHFFFAOYSA-N
XLogP2.84
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131662707
(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839474
[(7R)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone
CID 124790834
(4-methylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155827026
[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827772
(3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155844660
[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828262
[(7R)-7-(cyclopentylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone
CID 124787822
[(7R)-7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 124815222
1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155863041
2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155862556
(4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131640358

Frequently Asked Questions

What is the IUPAC name of [7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155861809) is [7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CC2(CC(OCC3CC3)CS2)C1.
What is the InChIKey of [7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LRKXFSDWJKNKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S.C2HF3O2/c19-15(13-3-5-17-6-4-13)18-10-16(11-18)7-14(9-21-16)20-8-12-1-2-12;3-2(4,5)1(6)7/h3-6,12,14H,1-2,7-11H2;(H,6,7).
What are the key properties of [7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).