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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-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)
SMILESCC(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
InChIInChI=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)
InChIKeyDDJZFIGDBXCSMC-UHFFFAOYSA-N
MW595.54 g/mol
LogP3.82
Rot. Bonds4

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 Name5-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 CID155840036
Molecular FormulaC25H31F6N5O5
Molecular Weight595.54 g/mol
Exact Mass595.22
IUPAC Name5-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)
SMILESCC(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
InChIInChI=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)
InChIKeyDDJZFIGDBXCSMC-UHFFFAOYSA-N
XLogP3.82
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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) with MolForge

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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).

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