[(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine

C18H21FN6 — CID 167774327

IUPAC[(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine
SMILESC[C@@H]1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)[C@H](CN)C1
InChIInChI=1S/C18H21FN6/c1-12-8-9-24(15(10-12)11-20)17-7-6-16-21-22-18(25(16)23-17)13-2-4-14(19)5-3-13/h2-7,12,15H,8-11,20H2,1H3/t12-,15+/m1/s1
InChIKeyIMNWUBACDCXPOG-DOMZBBRYSA-N
MW340.41 g/mol
LogP2.49
Rot. Bonds3

About [(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine

[(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine (PubChem CID 167774327) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is [(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine
PubChem CID167774327
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name[(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine
SMILESC[C@@H]1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)[C@H](CN)C1
InChIInChI=1S/C18H21FN6/c1-12-8-9-24(15(10-12)11-20)17-7-6-16-21-22-18(25(16)23-17)13-2-4-14(19)5-3-13/h2-7,12,15H,8-11,20H2,1H3/t12-,15+/m1/s1
InChIKeyIMNWUBACDCXPOG-DOMZBBRYSA-N
XLogP2.49
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine?
The IUPAC name of [(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine (CID 167774327) is [(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine.
What is the SMILES notation for [(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine?
The canonical SMILES for [(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine is C[C@@H]1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)[C@H](CN)C1.
What is the InChIKey of [(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine?
The InChIKey is IMNWUBACDCXPOG-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H21FN6/c1-12-8-9-24(15(10-12)11-20)17-7-6-16-21-22-18(25(16)23-17)13-2-4-14(19)5-3-13/h2-7,12,15H,8-11,20H2,1H3/t12-,15+/m1/s1.
What are the key properties of [(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine?
[(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine has a molecular weight of 340.41 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4-methylpiperidin-2-yl]methanamine is sourced from PubChem (CID 167774327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).