N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C23H25F7N4O5 — CID 171696681

About N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696681) has the molecular formula C23H25F7N4O5 and a molecular weight of 570.46 g/mol. Its IUPAC name is N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171696681
• Molecular Formula: C23H25F7N4O5
• Molecular Weight: 570.46 g/mol
• Exact Mass: 570.17
• IUPAC Name: N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccnc1NC1COC2(CCCN(Cc3cccnc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23FN4O.2C2HF3O2/c20-17-5-2-8-22-18(17)23-16-10-19(25-13-16)6-3-9-24(14-19)12-15-4-1-7-21-11-15;2*3-2(4,5)1(6)7/h1-2,4-5,7-8,11,16H,3,6,9-10,12-14H2,(H,22,23);2*(H,6,7)
• InChIKey: ICNMIAVFAJMPQX-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 124.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 171696681) is N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1NC1COC2(CCCN(Cc3cccnc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ICNMIAVFAJMPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O.2C2HF3O2/c20-17-5-2-8-22-18(17)23-16-10-19(25-13-16)6-3-9-24(14-19)12-15-4-1-7-21-11-15;2*3-2(4,5)1(6)7/h1-2,4-5,7-8,11,16H,3,6,9-10,12-14H2,(H,22,23);2*(H,6,7).

What are the key properties of N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).