5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid)

C25H31F6N5O5 — CID 155840036

About 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid)

5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840036) has the molecular formula C25H31F6N5O5 and a molecular weight of 595.54 g/mol. Its IUPAC name is 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155840036
• Molecular Formula: C25H31F6N5O5
• Molecular Weight: 595.54 g/mol
• Exact Mass: 595.22
• IUPAC Name: 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)Cn1cc2c(n1)C1(CCN(Cc3cccnc3)CC1)CN(C)C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H29N5O.2C2HF3O2/c1-16(2)12-26-14-18-19(23-26)21(15-24(3)20(18)27)6-9-25(10-7-21)13-17-5-4-8-22-11-17;2*3-2(4,5)1(6)7/h4-5,8,11,14,16H,6-7,9-10,12-13,15H2,1-3H3;2*(H,6,7)
• InChIKey: DDJZFIGDBXCSMC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155840036) is 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid) is CC(C)Cn1cc2c(n1)C1(CCN(Cc3cccnc3)CC1)CN(C)C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DDJZFIGDBXCSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.2C2HF3O2/c1-16(2)12-26-14-18-19(23-26)21(15-24(3)20(18)27)6-9-25(10-7-21)13-17-5-4-8-22-11-17;2*3-2(4,5)1(6)7/h4-5,8,11,14,16H,6-7,9-10,12-13,15H2,1-3H3;2*(H,6,7).

What are the key properties of 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid)?

5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 595.54 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).