(5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)

C27H32F9N3O8 — CID 155844740

About (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)

(5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155844740) has the molecular formula C27H32F9N3O8 and a molecular weight of 697.55 g/mol. Its IUPAC name is (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155844740
• Molecular Formula: C27H32F9N3O8
• Molecular Weight: 697.55 g/mol
• Exact Mass: 697.20
• IUPAC Name: (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CC[C@@]3(CN(C)C[C@H]3COCc3cccnc3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H29N3O2.3C2HF3O2/c1-17-5-6-20(26-17)12-24-9-7-21(16-24)15-23(2)11-19(21)14-25-13-18-4-3-8-22-10-18;3*3-2(4,5)1(6)7/h3-6,8,10,19H,7,9,11-16H2,1-2H3;3*(H,6,7)/t19-,21+;;;/m0.../s1
• InChIKey: NWHSZFKYJLEQMW-FVALKPOCSA-N
• XLogP: 4.85
• TPSA: 153.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.55
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) (CID 155844740) is (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC[C@@]3(CN(C)C[C@H]3COCc3cccnc3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is NWHSZFKYJLEQMW-FVALKPOCSA-N. The full InChI is InChI=1S/C21H29N3O2.3C2HF3O2/c1-17-5-6-20(26-17)12-24-9-7-21(16-24)15-23(2)11-19(21)14-25-13-18-4-3-8-22-10-18;3*3-2(4,5)1(6)7/h3-6,8,10,19H,7,9,11-16H2,1-2H3;3*(H,6,7)/t19-,21+;;;/m0.../s1.

What are the key properties of (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

(5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 697.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).