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

C29H26ClF5N10O2 — CID 169090778

About 6-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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 169090778) has the molecular formula C29H26ClF5N10O2 and a molecular weight of 677.04 g/mol. Its IUPAC name is 6-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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: 169090778
• Molecular Formula: C29H26ClF5N10O2
• Molecular Weight: 677.04 g/mol
• Exact Mass: 676.18
• IUPAC Name: 6-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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: Fc1cc(Cl)ccc1COc1nc(C2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)nnc4n3C[C@@H]3CCO3)CC2)ncc1F
• InChI: InChI=1S/C29H26ClF5N10O2/c30-17-2-1-16(19(31)9-17)14-47-27-20(32)11-36-24(38-27)15-3-6-44(7-4-15)13-23-37-22-10-21(25-39-28(43-41-25)29(33,34)35)40-42-26(22)45(23)12-18-5-8-46-18/h1-2,9-11,15,18H,3-8,12-14H2,(H,39,41,43)/t18-/m0/s1
• InChIKey: XSIZRYFXUIEORF-SFHVURJKSA-N
• XLogP: 5.10
• TPSA: 132.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.04
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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 169090778) is 6-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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 Fc1cc(Cl)ccc1COc1nc(C2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)nnc4n3C[C@@H]3CCO3)CC2)ncc1F.

What is the InChIKey of 6-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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 XSIZRYFXUIEORF-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26ClF5N10O2/c30-17-2-1-16(19(31)9-17)14-47-27-20(32)11-36-24(38-27)15-3-6-44(7-4-15)13-23-37-22-10-21(25-39-28(43-41-25)29(33,34)35)40-42-26(22)45(23)12-18-5-8-46-18/h1-2,9-11,15,18H,3-8,12-14H2,(H,39,41,43)/t18-/m0/s1.

What are the key properties of 6-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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 677.04 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-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 169090778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).