2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)

C19H21F8N3O6 — CID 118745781

IUPAC2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C2(CCN(c3ccccn3)C2)C1
InChIInChI=1S/C15H19F2N3O2.2C2HF3O2/c16-15(17)5-7-19(9-13(21)22)10-14(15)4-8-20(11-14)12-3-1-2-6-18-12;2*3-2(4,5)1(6)7/h1-3,6H,4-5,7-11H2,(H,21,22);2*(H,6,7)
InChIKeyGGDTYEXDCFZHQR-UHFFFAOYSA-N
MW539.38 g/mol
LogP2.97
Rot. Bonds3

About 2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)

2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745781) has the molecular formula C19H21F8N3O6 and a molecular weight of 539.38 g/mol. Its IUPAC name is 2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745781
Molecular FormulaC19H21F8N3O6
Molecular Weight539.38 g/mol
Exact Mass539.13
IUPAC Name2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C2(CCN(c3ccccn3)C2)C1
InChIInChI=1S/C15H19F2N3O2.2C2HF3O2/c16-15(17)5-7-19(9-13(21)22)10-14(15)4-8-20(11-14)12-3-1-2-6-18-12;2*3-2(4,5)1(6)7/h1-3,6H,4-5,7-11H2,(H,21,22);2*(H,6,7)
InChIKeyGGDTYEXDCFZHQR-UHFFFAOYSA-N
XLogP2.97
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.38
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 118745781) is 2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C2(CCN(c3ccccn3)C2)C1.
What is the InChIKey of 2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GGDTYEXDCFZHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O2.2C2HF3O2/c16-15(17)5-7-19(9-13(21)22)10-14(15)4-8-20(11-14)12-3-1-2-6-18-12;2*3-2(4,5)1(6)7/h1-3,6H,4-5,7-11H2,(H,21,22);2*(H,6,7).
What are the key properties of 2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).