5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine

C13H20F3N5 — CID 58227173

IUPAC5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine
SMILESCN[C@@H]1CCN(c2cnnc(NCCCC(F)(F)F)c2)C1
InChIInChI=1S/C13H20F3N5/c1-17-10-3-6-21(9-10)11-7-12(20-19-8-11)18-5-2-4-13(14,15)16/h7-8,10,17H,2-6,9H2,1H3,(H,18,20)/t10-/m1/s1
InChIKeyHHYIGAGBKDMOQO-SNVBAGLBSA-N
MW303.33 g/mol
LogP2.03
Rot. Bonds6

About 5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine

5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine (PubChem CID 58227173) has the molecular formula C13H20F3N5 and a molecular weight of 303.33 g/mol. Its IUPAC name is 5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine.

Molecular Properties

Compound Name5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine
PubChem CID58227173
Molecular FormulaC13H20F3N5
Molecular Weight303.33 g/mol
Exact Mass303.17
IUPAC Name5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine
SMILESCN[C@@H]1CCN(c2cnnc(NCCCC(F)(F)F)c2)C1
InChIInChI=1S/C13H20F3N5/c1-17-10-3-6-21(9-10)11-7-12(20-19-8-11)18-5-2-4-13(14,15)16/h7-8,10,17H,2-6,9H2,1H3,(H,18,20)/t10-/m1/s1
InChIKeyHHYIGAGBKDMOQO-SNVBAGLBSA-N
XLogP2.03
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
The IUPAC name of 5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine (CID 58227173) is 5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine.
What is the SMILES notation for 5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
The canonical SMILES for 5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine is CN[C@@H]1CCN(c2cnnc(NCCCC(F)(F)F)c2)C1.
What is the InChIKey of 5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
The InChIKey is HHYIGAGBKDMOQO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20F3N5/c1-17-10-3-6-21(9-10)11-7-12(20-19-8-11)18-5-2-4-13(14,15)16/h7-8,10,17H,2-6,9H2,1H3,(H,18,20)/t10-/m1/s1.
What are the key properties of 5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine has a molecular weight of 303.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine is sourced from PubChem (CID 58227173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).