3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine

C16H14F5N5O — CID 158044217

About 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 158044217) has the molecular formula C16H14F5N5O and a molecular weight of 387.31 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 158044217
• Molecular Formula: C16H14F5N5O
• Molecular Weight: 387.31 g/mol
• Exact Mass: 387.11
• IUPAC Name: 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: Cc1cc2nnc(C(C)(F)F)n2nc1-c1ccc(O[C@@H](C)C(F)(F)F)nc1
• InChI: InChI=1S/C16H14F5N5O/c1-8-6-11-23-24-14(15(3,17)18)26(11)25-13(8)10-4-5-12(22-7-10)27-9(2)16(19,20)21/h4-7,9H,1-3H3/t9-/m0/s1
• InChIKey: ZFGGXDAALZMMTM-VIFPVBQESA-N
• XLogP: 3.94
• TPSA: 65.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.31
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 158044217) is 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cc2nnc(C(C)(F)F)n2nc1-c1ccc(O[C@@H](C)C(F)(F)F)nc1.

What is the InChIKey of 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is ZFGGXDAALZMMTM-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14F5N5O/c1-8-6-11-23-24-14(15(3,17)18)26(11)25-13(8)10-4-5-12(22-7-10)27-9(2)16(19,20)21/h4-7,9H,1-3H3/t9-/m0/s1.

What are the key properties of 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?

3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 387.31 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethyl)-7-methyl-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 158044217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).