6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine

C31H30ClF5N10O2 — CID 167010014

About 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine

6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine (PubChem CID 167010014) has the molecular formula C31H30ClF5N10O2 and a molecular weight of 705.09 g/mol. Its IUPAC name is 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine.

Molecular Properties

• Compound Name: 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
• PubChem CID: 167010014
• Molecular Formula: C31H30ClF5N10O2
• Molecular Weight: 705.09 g/mol
• Exact Mass: 704.22
• IUPAC Name: 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
• SMILES: CC1(C)CN(c2nc(OCc3ccc(Cl)cc3F)ccc2F)CCN1Cc1nc2cc(-c3n[nH]c(C(F)(F)F)n3)nnc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C31H30ClF5N10O2/c1-30(2)16-45(27-20(33)5-6-25(39-27)49-15-17-3-4-18(32)11-21(17)34)8-9-46(30)14-24-38-23-12-22(26-40-29(44-42-26)31(35,36)37)41-43-28(23)47(24)13-19-7-10-48-19/h3-6,11-12,19H,7-10,13-16H2,1-2H3,(H,40,42,44)/t19-/m0/s1
• InChIKey: SZJMXQKIPUZLBV-IBGZPJMESA-N
• XLogP: 5.43
• TPSA: 123.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.09
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine?

The IUPAC name of 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine (CID 167010014) is 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine.

What is the SMILES notation for 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine?

The canonical SMILES for 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine is CC1(C)CN(c2nc(OCc3ccc(Cl)cc3F)ccc2F)CCN1Cc1nc2cc(-c3n[nH]c(C(F)(F)F)n3)nnc2n1C[C@@H]1CCO1.

What is the InChIKey of 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine?

The InChIKey is SZJMXQKIPUZLBV-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30ClF5N10O2/c1-30(2)16-45(27-20(33)5-6-25(39-27)49-15-17-3-4-18(32)11-21(17)34)8-9-46(30)14-24-38-23-12-22(26-40-29(44-42-26)31(35,36)37)41-43-28(23)47(24)13-19-7-10-48-19/h3-6,11-12,19H,7-10,13-16H2,1-2H3,(H,40,42,44)/t19-/m0/s1.

What are the key properties of 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine?

6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine has a molecular weight of 705.09 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 167010014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).