[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C23H25F3N4O3S — CID 3867355

IUPAC[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCSc1ncccc1C(=O)N1CCC2(CCN(C(=O)c3cccnc3OCC(F)(F)F)C2)CC1
InChIInChI=1S/C23H25F3N4O3S/c1-34-19-17(5-3-10-28-19)21(32)29-11-6-22(7-12-29)8-13-30(14-22)20(31)16-4-2-9-27-18(16)33-15-23(24,25)26/h2-5,9-10H,6-8,11-15H2,1H3
InChIKeyAQLLALXKSURZMF-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.91
Rot. Bonds5

About [8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 3867355) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is [8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID3867355
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCSc1ncccc1C(=O)N1CCC2(CCN(C(=O)c3cccnc3OCC(F)(F)F)C2)CC1
InChIInChI=1S/C23H25F3N4O3S/c1-34-19-17(5-3-10-28-19)21(32)29-11-6-22(7-12-29)8-13-30(14-22)20(31)16-4-2-9-27-18(16)33-15-23(24,25)26/h2-5,9-10H,6-8,11-15H2,1H3
InChIKeyAQLLALXKSURZMF-UHFFFAOYSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 3867355) is [8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is CSc1ncccc1C(=O)N1CCC2(CCN(C(=O)c3cccnc3OCC(F)(F)F)C2)CC1.
What is the InChIKey of [8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is AQLLALXKSURZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-34-19-17(5-3-10-28-19)21(32)29-11-6-22(7-12-29)8-13-30(14-22)20(31)16-4-2-9-27-18(16)33-15-23(24,25)26/h2-5,9-10H,6-8,11-15H2,1H3.
What are the key properties of [8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 494.54 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 3867355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).