6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine

C27H31FN6O2 — CID 153382878

IUPAC6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine
SMILESCOc1ccc(-c2cc(OC)c(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)cc2F)cc1
InChIInChI=1S/C27H31FN6O2/c1-26(2)14-17(15-27(3,4)32-26)34-25-23(30-33-34)13-22(29-31-25)20-11-21(28)19(12-24(20)36-6)16-7-9-18(35-5)10-8-16/h7-13,17,32H,14-15H2,1-6H3
InChIKeyBBLPCPJRRPGPQT-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.19
Rot. Bonds5

About 6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine

6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine (PubChem CID 153382878) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine
PubChem CID153382878
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine
SMILESCOc1ccc(-c2cc(OC)c(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)cc2F)cc1
InChIInChI=1S/C27H31FN6O2/c1-26(2)14-17(15-27(3,4)32-26)34-25-23(30-33-34)13-22(29-31-25)20-11-21(28)19(12-24(20)36-6)16-7-9-18(35-5)10-8-16/h7-13,17,32H,14-15H2,1-6H3
InChIKeyBBLPCPJRRPGPQT-UHFFFAOYSA-N
XLogP5.19
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine?
The IUPAC name of 6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine (CID 153382878) is 6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine.
What is the SMILES notation for 6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine?
The canonical SMILES for 6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine is COc1ccc(-c2cc(OC)c(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)cc2F)cc1.
What is the InChIKey of 6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine?
The InChIKey is BBLPCPJRRPGPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-26(2)14-17(15-27(3,4)32-26)34-25-23(30-33-34)13-22(29-31-25)20-11-21(28)19(12-24(20)36-6)16-7-9-18(35-5)10-8-16/h7-13,17,32H,14-15H2,1-6H3.
What are the key properties of 6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine?
6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine has a molecular weight of 490.58 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-methoxy-4-(4-methoxyphenyl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine is sourced from PubChem (CID 153382878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).