pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C24H25F6N3O7 — CID 155861245

About pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)

pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861245) has the molecular formula C24H25F6N3O7 and a molecular weight of 581.47 g/mol. Its IUPAC name is pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155861245
• Molecular Formula: C24H25F6N3O7
• Molecular Weight: 581.47 g/mol
• Exact Mass: 581.16
• IUPAC Name: pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCO[C@]2(CCC[C@H]2COc2cccnc2)C1
• InChI: InChI=1S/C20H23N3O3.2C2HF3O2/c24-19(16-4-2-8-21-12-16)23-10-11-26-20(15-23)7-1-5-17(20)14-25-18-6-3-9-22-13-18;2*3-2(4,5)1(6)7/h2-4,6,8-9,12-13,17H,1,5,7,10-11,14-15H2;2*(H,6,7)/t17-,20+;;/m0../s1
• InChIKey: MGCUPTWJCVCOCS-RHXOVYDGSA-N
• XLogP: 3.83
• TPSA: 139.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155861245) is pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCO[C@]2(CCC[C@H]2COc2cccnc2)C1.

What is the InChIKey of pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MGCUPTWJCVCOCS-RHXOVYDGSA-N. The full InChI is InChI=1S/C20H23N3O3.2C2HF3O2/c24-19(16-4-2-8-21-12-16)23-10-11-26-20(15-23)7-1-5-17(20)14-25-18-6-3-9-22-13-18;2*3-2(4,5)1(6)7/h2-4,6,8-9,12-13,17H,1,5,7,10-11,14-15H2;2*(H,6,7)/t17-,20+;;/m0../s1.

What are the key properties of pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).