6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H24F8N4O4 — CID 171696511

IUPAC6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFC1(F)CCN(Cc2cccnc2)CC12CCN(c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22F2N4.2C2HF3O2/c20-19(21)6-9-24(13-16-3-1-7-22-11-16)14-18(19)5-10-25(15-18)17-4-2-8-23-12-17;2*3-2(4,5)1(6)7/h1-4,7-8,11-12H,5-6,9-10,13-15H2;2*(H,6,7)
InChIKeyJUXCCIFLEDLXJK-UHFFFAOYSA-N
MW572.45 g/mol
LogP4.48
Rot. Bonds3

About 6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696511) has the molecular formula C23H24F8N4O4 and a molecular weight of 572.45 g/mol. Its IUPAC name is 6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID171696511
Molecular FormulaC23H24F8N4O4
Molecular Weight572.45 g/mol
Exact Mass572.17
IUPAC Name6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFC1(F)CCN(Cc2cccnc2)CC12CCN(c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22F2N4.2C2HF3O2/c20-19(21)6-9-24(13-16-3-1-7-22-11-16)14-18(19)5-10-25(15-18)17-4-2-8-23-12-17;2*3-2(4,5)1(6)7/h1-4,7-8,11-12H,5-6,9-10,13-15H2;2*(H,6,7)
InChIKeyJUXCCIFLEDLXJK-UHFFFAOYSA-N
XLogP4.48
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

6,6-difluoro-2-pyridin-3-yl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171685860
(5R)-6,6-difluoro-9-(furan-3-ylmethyl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decane
CID 97374384
(10,10-difluoro-2-pyridin-3-yl-2,7-diazaspiro[4.5]decan-7-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155856748
2-[(5R)-6,6-difluoro-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-9-yl]ethanol
CID 97399378
(5S)-6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 97374417
7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118745558
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171697210
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692911
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 171696511) is 6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is FC1(F)CCN(Cc2cccnc2)CC12CCN(c1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JUXCCIFLEDLXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4.2C2HF3O2/c20-19(21)6-9-24(13-16-3-1-7-22-11-16)14-18(19)5-10-25(15-18)17-4-2-8-23-12-17;2*3-2(4,5)1(6)7/h1-4,7-8,11-12H,5-6,9-10,13-15H2;2*(H,6,7).
What are the key properties of 6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.45 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-pyridin-3-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).