6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C24H28F6N6O5 — CID 155856859

About 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)

6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856859) has the molecular formula C24H28F6N6O5 and a molecular weight of 594.51 g/mol. Its IUPAC name is 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155856859
• Molecular Formula: C24H28F6N6O5
• Molecular Weight: 594.51 g/mol
• Exact Mass: 594.20
• IUPAC Name: 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1CCCC2(COCCN(c3cccc(C#N)n3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N6O.2C2HF3O2/c1-24-9-7-22-19(24)13-25-8-3-6-20(14-25)15-26(10-11-27-16-20)18-5-2-4-17(12-21)23-18;2*3-2(4,5)1(6)7/h2,4-5,7,9H,3,6,8,10-11,13-16H2,1H3;2*(H,6,7)
• InChIKey: KDYDTFAJXGXFDD-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 144.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.51
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155856859) is 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCCC2(COCCN(c3cccc(C#N)n3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KDYDTFAJXGXFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O.2C2HF3O2/c1-24-9-7-22-19(24)13-25-8-3-6-20(14-25)15-26(10-11-27-16-20)18-5-2-4-17(12-21)23-18;2*3-2(4,5)1(6)7/h2,4-5,7,9H,3,6,8,10-11,13-16H2,1H3;2*(H,6,7).

What are the key properties of 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 594.51 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).