[6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid

C12H15F5N4O2 — CID 145361097

IUPAC[6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN)nnc1N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14F2N4.C2HF3O2/c1-7-4-8(5-13)14-15-9(7)16-3-2-10(11,12)6-16;3-2(4,5)1(6)7/h4H,2-3,5-6,13H2,1H3;(H,6,7)
InChIKeyUGQOXDVPFPWMTA-UHFFFAOYSA-N
MW342.27 g/mol
LogP1.72
Rot. Bonds2

About [6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid

[6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 145361097) has the molecular formula C12H15F5N4O2 and a molecular weight of 342.27 g/mol. Its IUPAC name is [6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID145361097
Molecular FormulaC12H15F5N4O2
Molecular Weight342.27 g/mol
Exact Mass342.11
IUPAC Name[6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN)nnc1N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14F2N4.C2HF3O2/c1-7-4-8(5-13)14-15-9(7)16-3-2-10(11,12)6-16;3-2(4,5)1(6)7/h4H,2-3,5-6,13H2,1H3;(H,6,7)
InChIKeyUGQOXDVPFPWMTA-UHFFFAOYSA-N
XLogP1.72
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid (CID 145361097) is [6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid is Cc1cc(CN)nnc1N1CCC(F)(F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is UGQOXDVPFPWMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N4.C2HF3O2/c1-7-4-8(5-13)14-15-9(7)16-3-2-10(11,12)6-16;3-2(4,5)1(6)7/h4H,2-3,5-6,13H2,1H3;(H,6,7).
What are the key properties of [6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
[6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 342.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,3-difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145361097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).