9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)

C21H22F7N3O6S — CID 155828562

About 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)

9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828562) has the molecular formula C21H22F7N3O6S and a molecular weight of 577.48 g/mol. Its IUPAC name is 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828562
• Molecular Formula: C21H22F7N3O6S
• Molecular Weight: 577.48 g/mol
• Exact Mass: 577.11
• IUPAC Name: 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1csc(CN2CCOC3CCC2C3Oc2ncccc2F)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20FN3O2S.2C2HF3O2/c1-11-10-24-15(20-11)9-21-7-8-22-14-5-4-13(21)16(14)23-17-12(18)3-2-6-19-17;2*3-2(4,5)1(6)7/h2-3,6,10,13-14,16H,4-5,7-9H2,1H3;2*(H,6,7)
• InChIKey: VKTSOIBLLYSZQI-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155828562) is 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) is Cc1csc(CN2CCOC3CCC2C3Oc2ncccc2F)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VKTSOIBLLYSZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S.2C2HF3O2/c1-11-10-24-15(20-11)9-21-7-8-22-14-5-4-13(21)16(14)23-17-12(18)3-2-6-19-17;2*3-2(4,5)1(6)7/h2-3,6,10,13-14,16H,4-5,7-9H2,1H3;2*(H,6,7).

What are the key properties of 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)?

9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).