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

C25H25F11N4O6 — CID 118747247

IUPAC6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESFC1(F)CCN(Cc2cccnc2)CC12CCN(c1ccccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22F2N4.3C2HF3O2/c20-19(21)7-10-24(13-16-4-3-8-22-12-16)14-18(19)6-11-25(15-18)17-5-1-2-9-23-17;3*3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,13-15H2;3*(H,6,7)
InChIKeyWRPRKZVOZXUPIX-UHFFFAOYSA-N
MW686.48 g/mol
LogP5.11
Rot. Bonds3

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

6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747247) has the molecular formula C25H25F11N4O6 and a molecular weight of 686.48 g/mol. Its IUPAC name is 6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747247
Molecular FormulaC25H25F11N4O6
Molecular Weight686.48 g/mol
Exact Mass686.16
IUPAC Name6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESFC1(F)CCN(Cc2cccnc2)CC12CCN(c1ccccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22F2N4.3C2HF3O2/c20-19(21)7-10-24(13-16-4-3-8-22-12-16)14-18(19)6-11-25(15-18)17-5-1-2-9-23-17;3*3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,13-15H2;3*(H,6,7)
InChIKeyWRPRKZVOZXUPIX-UHFFFAOYSA-N
XLogP5.11
TPSA144.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.48
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 118747247) is 6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is FC1(F)CCN(Cc2cccnc2)CC12CCN(c1ccccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is WRPRKZVOZXUPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4.3C2HF3O2/c20-19(21)7-10-24(13-16-4-3-8-22-12-16)14-18(19)6-11-25(15-18)17-5-1-2-9-23-17;3*3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,13-15H2;3*(H,6,7).
What are the key properties of 6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 686.48 g/mol, XLogP of 5.11, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-pyridin-2-yl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).