5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine

C15H23F3N4 — CID 162561488

IUPAC5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine
SMILESCN[C@H]1CCC(Cc2cnnc(NCCCC(F)(F)F)c2)C1
InChIInChI=1S/C15H23F3N4/c1-19-13-4-3-11(8-13)7-12-9-14(22-21-10-12)20-6-2-5-15(16,17)18/h9-11,13,19H,2-8H2,1H3,(H,20,22)/t11?,13-/m0/s1
InChIKeyKAKDNIRXPMAORQ-YUZLPWPTSA-N
MW316.37 g/mol
LogP3.16
Rot. Bonds7

About 5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine

5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine (PubChem CID 162561488) has the molecular formula C15H23F3N4 and a molecular weight of 316.37 g/mol. Its IUPAC name is 5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine.

Molecular Properties

Compound Name5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine
PubChem CID162561488
Molecular FormulaC15H23F3N4
Molecular Weight316.37 g/mol
Exact Mass316.19
IUPAC Name5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine
SMILESCN[C@H]1CCC(Cc2cnnc(NCCCC(F)(F)F)c2)C1
InChIInChI=1S/C15H23F3N4/c1-19-13-4-3-11(8-13)7-12-9-14(22-21-10-12)20-6-2-5-15(16,17)18/h9-11,13,19H,2-8H2,1H3,(H,20,22)/t11?,13-/m0/s1
InChIKeyKAKDNIRXPMAORQ-YUZLPWPTSA-N
XLogP3.16
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
The IUPAC name of 5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine (CID 162561488) is 5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine.
What is the SMILES notation for 5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
The canonical SMILES for 5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine is CN[C@H]1CCC(Cc2cnnc(NCCCC(F)(F)F)c2)C1.
What is the InChIKey of 5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
The InChIKey is KAKDNIRXPMAORQ-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H23F3N4/c1-19-13-4-3-11(8-13)7-12-9-14(22-21-10-12)20-6-2-5-15(16,17)18/h9-11,13,19H,2-8H2,1H3,(H,20,22)/t11?,13-/m0/s1.
What are the key properties of 5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine?
5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine has a molecular weight of 316.37 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-(methylamino)cyclopentyl]methyl]-N-(4,4,4-trifluorobutyl)pyridazin-3-amine is sourced from PubChem (CID 162561488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).