3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H19FN6 — CID 166304644

IUPAC3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(C[C@@H]1CCCN1)c1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C17H19FN6/c1-23(11-14-6-3-9-19-14)16-8-7-15-20-21-17(24(15)22-16)12-4-2-5-13(18)10-12/h2,4-5,7-8,10,14,19H,3,6,9,11H2,1H3/t14-/m0/s1
InChIKeyLGIVMONBLOQAGX-AWEZNQCLSA-N
MW326.38 g/mol
LogP2.12
Rot. Bonds4

About 3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 166304644) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID166304644
Molecular FormulaC17H19FN6
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(C[C@@H]1CCCN1)c1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C17H19FN6/c1-23(11-14-6-3-9-19-14)16-8-7-15-20-21-17(24(15)22-16)12-4-2-5-13(18)10-12/h2,4-5,7-8,10,14,19H,3,6,9,11H2,1H3/t14-/m0/s1
InChIKeyLGIVMONBLOQAGX-AWEZNQCLSA-N
XLogP2.12
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[methyl(piperidin-2-ylmethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 106641943
4-fluoro-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 94333109
3-(3-fluorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62585728
N-methyl-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 106618496
N-ethyl-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607953
5-fluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)pyrimidin-2-amine
CID 71641981
5-bromo-N-methyl-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 71641969
5-bromo-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyridin-2-amine
CID 97164291
6-[[methyl-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1H-pyridin-2-one
CID 167777764
N-ethyl-1-(3-fluorophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106622443
N-methyl-N-(pyrrolidin-2-ylmethyl)pyrimidin-2-amine
CID 71641999
N-methyl-N-(pyrrolidin-2-ylmethyl)-5,7-dihydrofuro[3,4-b]pyridin-2-amine
CID 83841233

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 166304644) is 3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CN(C[C@@H]1CCCN1)c1ccc2nnc(-c3cccc(F)c3)n2n1.
What is the InChIKey of 3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is LGIVMONBLOQAGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19FN6/c1-23(11-14-6-3-9-19-14)16-8-7-15-20-21-17(24(15)22-16)12-4-2-5-13(18)10-12/h2,4-5,7-8,10,14,19H,3,6,9,11H2,1H3/t14-/m0/s1.
What are the key properties of 3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 326.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 166304644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).