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

C19H25F6N3O5S — CID 155869010

IUPAC7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC3(CC(OCC4CC4)CS3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3OS.2C2HF3O2/c1-17-6-13(5-16-17)7-18-10-15(11-18)4-14(9-20-15)19-8-12-2-3-12;2*3-2(4,5)1(6)7/h5-6,12,14H,2-4,7-11H2,1H3;2*(H,6,7)
InChIKeyRPQSSPBUDFJVPA-UHFFFAOYSA-N
MW521.48 g/mol
LogP3.17
Rot. Bonds5

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

7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869010) has the molecular formula C19H25F6N3O5S and a molecular weight of 521.48 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155869010
Molecular FormulaC19H25F6N3O5S
Molecular Weight521.48 g/mol
Exact Mass521.14
IUPAC Name7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC3(CC(OCC4CC4)CS3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3OS.2C2HF3O2/c1-17-6-13(5-16-17)7-18-10-15(11-18)4-14(9-20-15)19-8-12-2-3-12;2*3-2(4,5)1(6)7/h5-6,12,14H,2-4,7-11H2,1H3;2*(H,6,7)
InChIKeyRPQSSPBUDFJVPA-UHFFFAOYSA-N
XLogP3.17
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155869010) is 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC3(CC(OCC4CC4)CS3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RPQSSPBUDFJVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS.2C2HF3O2/c1-17-6-13(5-16-17)7-18-10-15(11-18)4-14(9-20-15)19-8-12-2-3-12;2*3-2(4,5)1(6)7/h5-6,12,14H,2-4,7-11H2,1H3;2*(H,6,7).
What are the key properties of 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 521.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).