1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

C19H18F3N9O2 — CID 156772553

About 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 156772553) has the molecular formula C19H18F3N9O2 and a molecular weight of 461.41 g/mol. Its IUPAC name is 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 156772553
• Molecular Formula: C19H18F3N9O2
• Molecular Weight: 461.41 g/mol
• Exact Mass: 461.15
• IUPAC Name: 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: CO[C@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnn2cc(C)nc12
• InChI: InChI=1S/C19H18F3N9O2/c1-10-9-30-17(27-10)15(11(2)33-3)14(8-26-30)29-18(32)28-12-6-13(19(20,21)22)16(23-7-12)31-24-4-5-25-31/h4-9,11H,1-3H3,(H2,28,29,32)/t11-/m1/s1
• InChIKey: VDXYKDPULPAMFX-LLVKDONJSA-N
• XLogP: 3.38
• TPSA: 124.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.41
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?

The IUPAC name of 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 156772553) is 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?

The canonical SMILES for 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is CO[C@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnn2cc(C)nc12.

What is the InChIKey of 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is VDXYKDPULPAMFX-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18F3N9O2/c1-10-9-30-17(27-10)15(11(2)33-3)14(8-26-30)29-18(32)28-12-6-13(19(20,21)22)16(23-7-12)31-24-4-5-25-31/h4-9,11H,1-3H3,(H2,28,29,32)/t11-/m1/s1.

What are the key properties of 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?

1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 461.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 156772553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).