furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C23H25F6N3O6 — CID 155849489

IUPACfuran-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccoc1)N1CCC2(CCN(Cc3cccnc3)C2)CC1
InChIInChI=1S/C19H23N3O2.2C2HF3O2/c23-18(17-3-11-24-14-17)22-9-5-19(6-10-22)4-8-21(15-19)13-16-2-1-7-20-12-16;2*3-2(4,5)1(6)7/h1-3,7,11-12,14H,4-6,8-10,13,15H2;2*(H,6,7)
InChIKeyKPHLFQVRUMHSDG-UHFFFAOYSA-N
MW553.46 g/mol
LogP4.07
Rot. Bonds3

About furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)

furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849489) has the molecular formula C23H25F6N3O6 and a molecular weight of 553.46 g/mol. Its IUPAC name is furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namefuran-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849489
Molecular FormulaC23H25F6N3O6
Molecular Weight553.46 g/mol
Exact Mass553.16
IUPAC Namefuran-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccoc1)N1CCC2(CCN(Cc3cccnc3)C2)CC1
InChIInChI=1S/C19H23N3O2.2C2HF3O2/c23-18(17-3-11-24-14-17)22-9-5-19(6-10-22)4-8-21(15-19)13-16-2-1-7-20-12-16;2*3-2(4,5)1(6)7/h1-3,7,11-12,14H,4-6,8-10,13,15H2;2*(H,6,7)
InChIKeyKPHLFQVRUMHSDG-UHFFFAOYSA-N
XLogP4.07
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyridin-3-ylmethanone
CID 97370057
8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155838715
(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694300
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
(4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694052
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696960
7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118745558
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692911
morpholin-4-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97449404
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192

Frequently Asked Questions

What is the IUPAC name of furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155849489) is furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccoc1)N1CCC2(CCN(Cc3cccnc3)C2)CC1.
What is the InChIKey of furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KPHLFQVRUMHSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.2C2HF3O2/c23-18(17-3-11-24-14-17)22-9-5-19(6-10-22)4-8-21(15-19)13-16-2-1-7-20-12-16;2*3-2(4,5)1(6)7/h1-3,7,11-12,14H,4-6,8-10,13,15H2;2*(H,6,7).
What are the key properties of furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.46 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).