8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C18H19ClF3N7O2 — CID 118108117

IUPAC8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(OC)nc(C2CCN(c3cnn4c(CC(F)(F)F)nnc4c3Cl)CC2)n1
InChIInChI=1S/C18H19ClF3N7O2/c1-30-13-7-14(31-2)25-16(24-13)10-3-5-28(6-4-10)11-9-23-29-12(8-18(20,21)22)26-27-17(29)15(11)19/h7,9-10H,3-6,8H2,1-2H3
InChIKeyGSUNSDDXEUDFKY-UHFFFAOYSA-N
MW457.84 g/mol
LogP3.07
Rot. Bonds5

About 8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine

8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 118108117) has the molecular formula C18H19ClF3N7O2 and a molecular weight of 457.84 g/mol. Its IUPAC name is 8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID118108117
Molecular FormulaC18H19ClF3N7O2
Molecular Weight457.84 g/mol
Exact Mass457.12
IUPAC Name8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(OC)nc(C2CCN(c3cnn4c(CC(F)(F)F)nnc4c3Cl)CC2)n1
InChIInChI=1S/C18H19ClF3N7O2/c1-30-13-7-14(31-2)25-16(24-13)10-3-5-28(6-4-10)11-9-23-29-12(8-18(20,21)22)26-27-17(29)15(11)19/h7,9-10H,3-6,8H2,1-2H3
InChIKeyGSUNSDDXEUDFKY-UHFFFAOYSA-N
XLogP3.07
TPSA90.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 118108117) is 8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1cc(OC)nc(C2CCN(c3cnn4c(CC(F)(F)F)nnc4c3Cl)CC2)n1.
What is the InChIKey of 8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GSUNSDDXEUDFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N7O2/c1-30-13-7-14(31-2)25-16(24-13)10-3-5-28(6-4-10)11-9-23-29-12(8-18(20,21)22)26-27-17(29)15(11)19/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 457.84 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 118108117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).