2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)

C23H22F7N3O5 — CID 118745866

IUPAC2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CC2(CCN(Cc3cccnc3)C2)CN1c1cccc(F)c1
InChIInChI=1S/C19H20FN3O.2C2HF3O2/c20-16-4-1-5-17(9-16)23-14-19(10-18(23)24)6-8-22(13-19)12-15-3-2-7-21-11-15;2*3-2(4,5)1(6)7/h1-5,7,9,11H,6,8,10,12-14H2;2*(H,6,7)
InChIKeyXUSWVJNTUYBEMF-UHFFFAOYSA-N
MW553.43 g/mol
LogP4.12
Rot. Bonds3

About 2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)

2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745866) has the molecular formula C23H22F7N3O5 and a molecular weight of 553.43 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745866
Molecular FormulaC23H22F7N3O5
Molecular Weight553.43 g/mol
Exact Mass553.14
IUPAC Name2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CC2(CCN(Cc3cccnc3)C2)CN1c1cccc(F)c1
InChIInChI=1S/C19H20FN3O.2C2HF3O2/c20-16-4-1-5-17(9-16)23-14-19(10-18(23)24)6-8-22(13-19)12-15-3-2-7-21-11-15;2*3-2(4,5)1(6)7/h1-5,7,9,11H,6,8,10,12-14H2;2*(H,6,7)
InChIKeyXUSWVJNTUYBEMF-UHFFFAOYSA-N
XLogP4.12
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 118745866) is 2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CC2(CCN(Cc3cccnc3)C2)CN1c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XUSWVJNTUYBEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O.2C2HF3O2/c20-16-4-1-5-17(9-16)23-14-19(10-18(23)24)6-8-22(13-19)12-15-3-2-7-21-11-15;2*3-2(4,5)1(6)7/h1-5,7,9,11H,6,8,10,12-14H2;2*(H,6,7).
What are the key properties of 2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)?
2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.43 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).