(3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C24H31F6N3O7 — CID 171685851

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

(3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171685851) has the molecular formula C24H31F6N3O7 and a molecular weight of 587.51 g/mol. Its IUPAC name is (3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171685851
• Molecular Formula: C24H31F6N3O7
• Molecular Weight: 587.51 g/mol
• Exact Mass: 587.21
• IUPAC Name: (3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1C[C@H](COCc2cccnc2)[C@]2(CCN(C(=O)C3CC(O)C3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29N3O3.2C2HF3O2/c1-22-10-17(12-26-11-15-3-2-5-21-9-15)20(13-22)4-6-23(14-20)19(25)16-7-18(24)8-16;2*3-2(4,5)1(6)7/h2-3,5,9,16-18,24H,4,6-8,10-14H2,1H3;2*(H,6,7)/t16?,17-,18?,20-;;/m1../s1
• InChIKey: MJKKBGAVEJEGLB-DGQSECIRSA-N
• XLogP: 2.42
• TPSA: 140.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 171685851) is (3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is CN1C[C@H](COCc2cccnc2)[C@]2(CCN(C(=O)C3CC(O)C3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is MJKKBGAVEJEGLB-DGQSECIRSA-N. The full InChI is InChI=1S/C20H29N3O3.2C2HF3O2/c1-22-10-17(12-26-11-15-3-2-5-21-9-15)20(13-22)4-6-23(14-20)19(25)16-7-18(24)8-16;2*3-2(4,5)1(6)7/h2-3,5,9,16-18,24H,4,6-8,10-14H2,1H3;2*(H,6,7)/t16?,17-,18?,20-;;/m1../s1.

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

(3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.51 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171685851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).