5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)

C19H28F6N4O4 — CID 155854730

IUPAC5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)n1nc(CN2CCCCC2)c2c1CN(C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4.2C2HF3O2/c1-12(2)19-15-11-17(3)9-13(15)14(16-19)10-18-7-5-4-6-8-18;2*3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;2*(H,6,7)
InChIKeyFTCMTOJXNDBJSN-UHFFFAOYSA-N
MW490.45 g/mol
LogP3.66
Rot. Bonds3

About 5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)

5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854730) has the molecular formula C19H28F6N4O4 and a molecular weight of 490.45 g/mol. Its IUPAC name is 5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854730
Molecular FormulaC19H28F6N4O4
Molecular Weight490.45 g/mol
Exact Mass490.20
IUPAC Name5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)n1nc(CN2CCCCC2)c2c1CN(C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4.2C2HF3O2/c1-12(2)19-15-11-17(3)9-13(15)14(16-19)10-18-7-5-4-6-8-18;2*3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;2*(H,6,7)
InChIKeyFTCMTOJXNDBJSN-UHFFFAOYSA-N
XLogP3.66
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid) (CID 155854730) is 5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid) is CC(C)n1nc(CN2CCCCC2)c2c1CN(C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FTCMTOJXNDBJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4.2C2HF3O2/c1-12(2)19-15-11-17(3)9-13(15)14(16-19)10-18-7-5-4-6-8-18;2*3-2(4,5)1(6)7/h12H,4-11H2,1-3H3;2*(H,6,7).
What are the key properties of 5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)?
5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 490.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).