3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid)

C25H25F9N4O7 — CID 171686237

IUPAC3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1NC2(CCN(Cc3ccccn3)CC2)CC1c1ccncc1
InChIInChI=1S/C19H22N4O.3C2HF3O2/c24-18-17(15-4-9-20-10-5-15)13-19(22-18)6-11-23(12-7-19)14-16-3-1-2-8-21-16;3*3-2(4,5)1(6)7/h1-5,8-10,17H,6-7,11-14H2,(H,22,24);3*(H,6,7)
InChIKeyURTKMSJQSXCKPX-UHFFFAOYSA-N
MW664.48 g/mol
LogP4.01
Rot. Bonds3

About 3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid)

3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171686237) has the molecular formula C25H25F9N4O7 and a molecular weight of 664.48 g/mol. Its IUPAC name is 3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid)
PubChem CID171686237
Molecular FormulaC25H25F9N4O7
Molecular Weight664.48 g/mol
Exact Mass664.16
IUPAC Name3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1NC2(CCN(Cc3ccccn3)CC2)CC1c1ccncc1
InChIInChI=1S/C19H22N4O.3C2HF3O2/c24-18-17(15-4-9-20-10-5-15)13-19(22-18)6-11-23(12-7-19)14-16-3-1-2-8-21-16;3*3-2(4,5)1(6)7/h1-5,8-10,17H,6-7,11-14H2,(H,22,24);3*(H,6,7)
InChIKeyURTKMSJQSXCKPX-UHFFFAOYSA-N
XLogP4.01
TPSA170.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.48
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 171706601
8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155830504
8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155854173
8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742830
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742826
2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
8-(2-phenylethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 131651628
8-benzoyl-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 134072421
(3R)-3-pyridin-4-yl-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97469612
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
(3S)-8-[(5-ethylfuran-2-yl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 124914058

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid) (CID 171686237) is 3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1NC2(CCN(Cc3ccccn3)CC2)CC1c1ccncc1.
What is the InChIKey of 3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is URTKMSJQSXCKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.3C2HF3O2/c24-18-17(15-4-9-20-10-5-15)13-19(22-18)6-11-23(12-7-19)14-16-3-1-2-8-21-16;3*3-2(4,5)1(6)7/h1-5,8-10,17H,6-7,11-14H2,(H,22,24);3*(H,6,7).
What are the key properties of 3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid)?
3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 664.48 g/mol, XLogP of 4.01, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).