2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O7S — CID 155826534

IUPAC2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC3(C2)C(COCc2cccnc2)CCS3(=O)=O)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O3S.2C2HF3O2/c1-21-9-16(8-20-21)10-22-13-18(14-22)17(4-6-26(18,23)24)12-25-11-15-3-2-5-19-7-15;2*3-2(4,5)1(6)7/h2-3,5,7-9,17H,4,6,10-14H2,1H3;2*(H,6,7)
InChIKeyNKJHHPNLKJLCCX-UHFFFAOYSA-N
MW604.53 g/mol
LogP2.29
Rot. Bonds6

About 2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)

2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826534) has the molecular formula C22H26F6N4O7S and a molecular weight of 604.53 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826534
Molecular FormulaC22H26F6N4O7S
Molecular Weight604.53 g/mol
Exact Mass604.14
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC3(C2)C(COCc2cccnc2)CCS3(=O)=O)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O3S.2C2HF3O2/c1-21-9-16(8-20-21)10-22-13-18(14-22)17(4-6-26(18,23)24)12-25-11-15-3-2-5-19-7-15;2*3-2(4,5)1(6)7/h2-3,5,7-9,17H,4,6,10-14H2,1H3;2*(H,6,7)
InChIKeyNKJHHPNLKJLCCX-UHFFFAOYSA-N
XLogP2.29
TPSA151.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.53
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-methyl-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155856065
2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155863790
[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155862050
8-(methoxymethyl)-2-(pyridin-3-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 131663196
(8R)-8-(methoxymethyl)-2-(pyridin-3-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124797580
[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone
CID 131657758
8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155854318
N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155851910
(8S)-8-(ethoxymethyl)-2-(pyridin-4-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124870152
[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155851376
(5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155844740
[(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827204

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155826534) is 2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC3(C2)C(COCc2cccnc2)CCS3(=O)=O)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NKJHHPNLKJLCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S.2C2HF3O2/c1-21-9-16(8-20-21)10-22-13-18(14-22)17(4-6-26(18,23)24)12-25-11-15-3-2-5-19-7-15;2*3-2(4,5)1(6)7/h2-3,5,7-9,17H,4,6,10-14H2,1H3;2*(H,6,7).
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 604.53 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).