2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C27H29F8N3O6 — CID 155865225

About 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155865225) has the molecular formula C27H29F8N3O6 and a molecular weight of 643.53 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155865225
• Molecular Formula: C27H29F8N3O6
• Molecular Weight: 643.53 g/mol
• Exact Mass: 643.19
• IUPAC Name: 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1C[C@@H](COCc2cccnc2)[C@]2(CCN(C(=O)Cc3cccc(F)c3F)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H27F2N3O2.2C2HF3O2/c1-27-12-19(14-30-13-17-4-3-8-26-11-17)23(15-27)7-9-28(16-23)21(29)10-18-5-2-6-20(24)22(18)25;2*3-2(4,5)1(6)7/h2-6,8,11,19H,7,9-10,12-16H2,1H3;2*(H,6,7)/t19-,23+;;/m0../s1
• InChIKey: ROEZLOHDFOJCMI-YJKXCHRFSA-N
• XLogP: 4.17
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.53
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155865225) is 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CN1C[C@@H](COCc2cccnc2)[C@]2(CCN(C(=O)Cc3cccc(F)c3F)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ROEZLOHDFOJCMI-YJKXCHRFSA-N. The full InChI is InChI=1S/C23H27F2N3O2.2C2HF3O2/c1-27-12-19(14-30-13-17-4-3-8-26-11-17)23(15-27)7-9-28(16-23)21(29)10-18-5-2-6-20(24)22(18)25;2*3-2(4,5)1(6)7/h2-6,8,11,19H,7,9-10,12-16H2,1H3;2*(H,6,7)/t19-,23+;;/m0../s1.

What are the key properties of 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 643.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-difluorophenyl)-1-[(5R,9S)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155865225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).