1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid

C33H36F4N6O6S — CID 87489745

About 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid

1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid (PubChem CID 87489745) has the molecular formula C33H36F4N6O6S and a molecular weight of 720.75 g/mol. Its IUPAC name is 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid
• PubChem CID: 87489745
• Molecular Formula: C33H36F4N6O6S
• Molecular Weight: 720.75 g/mol
• Exact Mass: 720.24
• IUPAC Name: 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1ccc(-n2nc(C(C)(CF)CF)cc2NC(=O)Nc2ccnc(OC3CCN(C(=O)c4c(F)cccc4F)CC3)c2)cc1
• InChI: InChI=1S/C32H32F4N6O3.CH4O3S/c1-20-6-8-22(9-7-20)42-27(17-26(40-42)32(2,18-33)19-34)39-31(44)38-21-10-13-37-28(16-21)45-23-11-14-41(15-12-23)30(43)29-24(35)4-3-5-25(29)36;1-5(2,3)4/h3-10,13,16-17,23H,11-12,14-15,18-19H2,1-2H3,(H2,37,38,39,44);1H3,(H,2,3,4)
• InChIKey: PHCOARUMNVHDKE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 155.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.75
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid?

The IUPAC name of 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid (CID 87489745) is 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid.

What is the SMILES notation for 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid?

The canonical SMILES for 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(-n2nc(C(C)(CF)CF)cc2NC(=O)Nc2ccnc(OC3CCN(C(=O)c4c(F)cccc4F)CC3)c2)cc1.

What is the InChIKey of 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid?

The InChIKey is PHCOARUMNVHDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N6O3.CH4O3S/c1-20-6-8-22(9-7-20)42-27(17-26(40-42)32(2,18-33)19-34)39-31(44)38-21-10-13-37-28(16-21)45-23-11-14-41(15-12-23)30(43)29-24(35)4-3-5-25(29)36;1-5(2,3)4/h3-10,13,16-17,23H,11-12,14-15,18-19H2,1-2H3,(H2,37,38,39,44);1H3,(H,2,3,4).

What are the key properties of 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid?

1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid has a molecular weight of 720.75 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]oxy-4-pyridinyl]-3-[3-(1,3-difluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea;methanesulfonic acid is sourced from PubChem (CID 87489745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).