5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C20H23F3N4O2 — CID 67162579

IUPAC5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCN1CCC2CN(c3ccc(-c4ccccc4)nn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4.C2HF3O2/c1-21-10-9-15-12-22(13-16(15)11-21)18-8-7-17(19-20-18)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-8,15-16H,9-13H2,1H3;(H,6,7)
InChIKeyFVDMTPJKXXRHHE-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.16
Rot. Bonds2

About 5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 67162579) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID67162579
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCN1CCC2CN(c3ccc(-c4ccccc4)nn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4.C2HF3O2/c1-21-10-9-15-12-22(13-16(15)11-21)18-8-7-17(19-20-18)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-8,15-16H,9-13H2,1H3;(H,6,7)
InChIKeyFVDMTPJKXXRHHE-UHFFFAOYSA-N
XLogP3.16
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 67162579) is 5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is CN1CCC2CN(c3ccc(-c4ccccc4)nn3)CC2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is FVDMTPJKXXRHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4.C2HF3O2/c1-21-10-9-15-12-22(13-16(15)11-21)18-8-7-17(19-20-18)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-8,15-16H,9-13H2,1H3;(H,6,7).
What are the key properties of 5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 408.42 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(6-phenylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67162579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).