3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one

C36H31F2N5O3 — CID 159817869

About 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one

3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one (PubChem CID 159817869) has the molecular formula C36H31F2N5O3 and a molecular weight of 619.67 g/mol. Its IUPAC name is 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
• PubChem CID: 159817869
• Molecular Formula: C36H31F2N5O3
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.24
• IUPAC Name: 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
• SMILES: Cc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Cc1ccc(Oc2ccnn3ccc(-c4cnn(C5CCCCC5)c4)c23)c(F)c1
• InChI: InChI=1S/C36H31F2N5O3/c1-23-14-17-41(27-10-8-26(37)9-11-27)36(45)34(23)31(44)20-24-7-12-32(30(38)19-24)46-33-13-16-39-42-18-15-29(35(33)42)25-21-40-43(22-25)28-5-3-2-4-6-28/h7-19,21-22,28H,2-6,20H2,1H3
• InChIKey: NLVUGBNGRBBJEM-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 83.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one?

The IUPAC name of 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one (CID 159817869) is 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one.

What is the SMILES notation for 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one?

The canonical SMILES for 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one is Cc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Cc1ccc(Oc2ccnn3ccc(-c4cnn(C5CCCCC5)c4)c23)c(F)c1.

What is the InChIKey of 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one?

The InChIKey is NLVUGBNGRBBJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N5O3/c1-23-14-17-41(27-10-8-26(37)9-11-27)36(45)34(23)31(44)20-24-7-12-32(30(38)19-24)46-33-13-16-39-42-18-15-29(35(33)42)25-21-40-43(22-25)28-5-3-2-4-6-28/h7-19,21-22,28H,2-6,20H2,1H3.

What are the key properties of 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one?

3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one has a molecular weight of 619.67 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one is sourced from PubChem (CID 159817869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).