8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C21H30F3N3O5S — CID 171692801

IUPAC8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2ccccn2)CC12CCN(S(=O)(=O)C1CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3S.C2HF3O2/c1-25-14-16-12-21(13-17-4-2-3-9-20-17)15-19(16)7-10-22(11-8-19)26(23,24)18-5-6-18;3-2(4,5)1(6)7/h2-4,9,16,18H,5-8,10-15H2,1H3;(H,6,7)
InChIKeyHNLITZHZQYCGFL-UHFFFAOYSA-N
MW493.55 g/mol
LogP2.37
Rot. Bonds6

About 8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 171692801) has the molecular formula C21H30F3N3O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is 8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID171692801
Molecular FormulaC21H30F3N3O5S
Molecular Weight493.55 g/mol
Exact Mass493.19
IUPAC Name8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2ccccn2)CC12CCN(S(=O)(=O)C1CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3S.C2HF3O2/c1-25-14-16-12-21(13-17-4-2-3-9-20-17)15-19(16)7-10-22(11-8-19)26(23,24)18-5-6-18;3-2(4,5)1(6)7/h2-4,9,16,18H,5-8,10-15H2,1H3;(H,6,7)
InChIKeyHNLITZHZQYCGFL-UHFFFAOYSA-N
XLogP2.37
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopropyl-1-[4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131676762
5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686094
furan-2-yl-[4-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693857
8-(methoxymethyl)-5-methyl-2-(pyridin-2-ylmethyl)-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171693362
9-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecane
CID 97450461
8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171693220
4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155865418
9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171695571
8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155837695
5-ethylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171697294
morpholin-4-yl-[2-(pyridin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155841370
3-[[2-(furan-2-ylmethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155840175

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 171692801) is 8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CN(Cc2ccccn2)CC12CCN(S(=O)(=O)C1CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is HNLITZHZQYCGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.C2HF3O2/c1-25-14-16-12-21(13-17-4-2-3-9-20-17)15-19(16)7-10-22(11-8-19)26(23,24)18-5-6-18;3-2(4,5)1(6)7/h2-4,9,16,18H,5-8,10-15H2,1H3;(H,6,7).
What are the key properties of 8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 493.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).