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

C29H27ClF4N10O2 — CID 167010345

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

6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine (PubChem CID 167010345) has the molecular formula C29H27ClF4N10O2 and a molecular weight of 659.05 g/mol. Its IUPAC name is 6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine.

Molecular Properties

• Compound Name: 6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
• PubChem CID: 167010345
• Molecular Formula: C29H27ClF4N10O2
• Molecular Weight: 659.05 g/mol
• Exact Mass: 658.19
• IUPAC Name: 6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
• SMILES: Fc1cc(Cl)ccc1COc1nccc(C2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)nnc4n3CC3CCO3)CC2)n1
• InChI: InChI=1S/C29H27ClF4N10O2/c30-18-2-1-17(20(31)11-18)15-46-28-35-7-3-21(37-28)16-4-8-43(9-5-16)14-24-36-23-12-22(25-38-27(42-40-25)29(32,33)34)39-41-26(23)44(24)13-19-6-10-45-19/h1-3,7,11-12,16,19H,4-6,8-10,13-15H2,(H,38,40,42)
• InChIKey: GAILPBPTZVJKAF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 132.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.05
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine (CID 167010345) is 6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine.

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

The canonical SMILES for 6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine is Fc1cc(Cl)ccc1COc1nccc(C2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)nnc4n3CC3CCO3)CC2)n1.

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

The InChIKey is GAILPBPTZVJKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF4N10O2/c30-18-2-1-17(20(31)11-18)15-46-28-35-7-3-21(37-28)16-4-8-43(9-5-16)14-24-36-23-12-22(25-38-27(42-40-25)29(32,33)34)39-41-26(23)44(24)13-19-6-10-45-19/h1-3,7,11-12,16,19H,4-6,8-10,13-15H2,(H,38,40,42).

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

6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine has a molecular weight of 659.05 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 167010345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).