7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C19H28F3N3O3S — CID 155840081

IUPAC7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(CC(OCC4CCCC4)CS3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3OS.C2HF3O2/c1-19-8-15(7-18-19)9-20-12-17(13-20)6-16(11-22-17)21-10-14-4-2-3-5-14;3-2(4,5)1(6)7/h7-8,14,16H,2-6,9-13H2,1H3;(H,6,7)
InChIKeyVHGAJVGAVXSURD-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.32
Rot. Bonds5

About 7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155840081) has the molecular formula C19H28F3N3O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155840081
Molecular FormulaC19H28F3N3O3S
Molecular Weight435.51 g/mol
Exact Mass435.18
IUPAC Name7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(CC(OCC4CCCC4)CS3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3OS.C2HF3O2/c1-19-8-15(7-18-19)9-20-12-17(13-20)6-16(11-22-17)21-10-14-4-2-3-5-14;3-2(4,5)1(6)7/h7-8,14,16H,2-6,9-13H2,1H3;(H,6,7)
InChIKeyVHGAJVGAVXSURD-UHFFFAOYSA-N
XLogP3.32
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155840081) is 7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC3(CC(OCC4CCCC4)CS3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is VHGAJVGAVXSURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.C2HF3O2/c1-19-8-15(7-18-19)9-20-12-17(13-20)6-16(11-22-17)21-10-14-4-2-3-5-14;3-2(4,5)1(6)7/h7-8,14,16H,2-6,9-13H2,1H3;(H,6,7).
What are the key properties of 7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 435.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).