7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid

C30H22BClF14N10O4 — CID 157295467

About 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid

7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid (PubChem CID 157295467) has the molecular formula C30H22BClF14N10O4 and a molecular weight of 898.81 g/mol. Its IUPAC name is 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid.

Molecular Properties

• Compound Name: 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid
• PubChem CID: 157295467
• Molecular Formula: C30H22BClF14N10O4
• Molecular Weight: 898.81 g/mol
• Exact Mass: 898.14
• IUPAC Name: 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid
• SMILES: CB(O)O.C[C@H](Oc1ncc(-c2nn3c(C(F)(F)F)nnc3cc2Cl)cc1F)C(F)(F)F.Cc1cc2nnc(C(F)(F)F)n2nc1-c1cnc(O[C@@H](C)C(F)(F)F)c(F)c1
• InChI: InChI=1S/C15H10F7N5O.C14H7ClF7N5O.CH5BO2/c1-6-3-10-24-25-13(15(20,21)22)27(10)26-11(6)8-4-9(16)12(23-5-8)28-7(2)14(17,18)19;1-5(13(17,18)19)28-11-8(16)2-6(4-23-11)10-7(15)3-9-24-25-12(14(20,21)22)27(9)26-10;1-2(3)4/h3-5,7H,1-2H3;2-5H,1H3;3-4H,1H3/t7-;5-;/m00./s1
• InChIKey: BBHHIHUDWSYWIU-RSNZJUCDSA-N
• XLogP: 7.40
• TPSA: 170.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.81
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid?

The IUPAC name of 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid (CID 157295467) is 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid.

What is the SMILES notation for 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid?

The canonical SMILES for 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid is CB(O)O.C[C@H](Oc1ncc(-c2nn3c(C(F)(F)F)nnc3cc2Cl)cc1F)C(F)(F)F.Cc1cc2nnc(C(F)(F)F)n2nc1-c1cnc(O[C@@H](C)C(F)(F)F)c(F)c1.

What is the InChIKey of 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid?

The InChIKey is BBHHIHUDWSYWIU-RSNZJUCDSA-N. The full InChI is InChI=1S/C15H10F7N5O.C14H7ClF7N5O.CH5BO2/c1-6-3-10-24-25-13(15(20,21)22)27(10)26-11(6)8-4-9(16)12(23-5-8)28-7(2)14(17,18)19;1-5(13(17,18)19)28-11-8(16)2-6(4-23-11)10-7(15)3-9-24-25-12(14(20,21)22)27(9)26-10;1-2(3)4/h3-5,7H,1-2H3;2-5H,1H3;3-4H,1H3/t7-;5-;/m00./s1.

What are the key properties of 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid?

7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid has a molecular weight of 898.81 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-7-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methylboronic acid is sourced from PubChem (CID 157295467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).