1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid

C34H41FN6O6S — CID 87519539

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid (PubChem CID 87519539) has the molecular formula C34H41FN6O6S and a molecular weight of 680.80 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid
• PubChem CID: 87519539
• Molecular Formula: C34H41FN6O6S
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.28
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC3CCN(C(=O)c4ccccc4F)CC3)nc2C)cc1
• InChI: InChI=1S/C33H37FN6O3.CH4O3S/c1-21-10-12-23(13-11-21)40-29(20-28(38-40)33(3,4)5)37-32(42)36-27-14-15-30(35-22(27)2)43-24-16-18-39(19-17-24)31(41)25-8-6-7-9-26(25)34;1-5(2,3)4/h6-15,20,24H,16-19H2,1-5H3,(H2,36,37,42);1H3,(H,2,3,4)
• InChIKey: UOTCNHIDBICMAN-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 155.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	6.15
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-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid (CID 87519539) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC3CCN(C(=O)c4ccccc4F)CC3)nc2C)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid?

The InChIKey is UOTCNHIDBICMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O3.CH4O3S/c1-21-10-12-23(13-11-21)40-29(20-28(38-40)33(3,4)5)37-32(42)36-27-14-15-30(35-22(27)2)43-24-16-18-39(19-17-24)31(41)25-8-6-7-9-26(25)34;1-5(2,3)4/h6-15,20,24H,16-19H2,1-5H3,(H2,36,37,42);1H3,(H,2,3,4).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid has a molecular weight of 680.80 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid is sourced from PubChem (CID 87519539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).