[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate

C34H38F2N6O6S — CID 87519756

About [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate

[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate (PubChem CID 87519756) has the molecular formula C34H38F2N6O6S and a molecular weight of 696.78 g/mol. Its IUPAC name is [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate.

Molecular Properties

• Compound Name: [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate
• PubChem CID: 87519756
• Molecular Formula: C34H38F2N6O6S
• Molecular Weight: 696.78 g/mol
• Exact Mass: 696.25
• IUPAC Name: [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2N(OS(C)(=O)=O)C(=O)Nc2ccc(OC3CCN(C(=O)c4ccc(F)cc4F)CC3)nc2C)cc1
• InChI: InChI=1S/C34H38F2N6O6S/c1-21-7-10-24(11-8-21)41-31(20-29(39-41)34(3,4)5)42(48-49(6,45)46)33(44)38-28-13-14-30(37-22(28)2)47-25-15-17-40(18-16-25)32(43)26-12-9-23(35)19-27(26)36/h7-14,19-20,25H,15-18H2,1-6H3,(H,38,44)
• InChIKey: PVXOWNOHFRWDRR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.78
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate?

The IUPAC name of [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate (CID 87519756) is [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate.

What is the SMILES notation for [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate?

The canonical SMILES for [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate is Cc1ccc(-n2nc(C(C)(C)C)cc2N(OS(C)(=O)=O)C(=O)Nc2ccc(OC3CCN(C(=O)c4ccc(F)cc4F)CC3)nc2C)cc1.

What is the InChIKey of [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate?

The InChIKey is PVXOWNOHFRWDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O6S/c1-21-7-10-24(11-8-21)41-31(20-29(39-41)34(3,4)5)42(48-49(6,45)46)33(44)38-28-13-14-30(37-22(28)2)47-25-15-17-40(18-16-25)32(43)26-12-9-23(35)19-27(26)36/h7-14,19-20,25H,15-18H2,1-6H3,(H,38,44).

What are the key properties of [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate?

[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate has a molecular weight of 696.78 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-[[6-[1-(2,4-difluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]carbamoyl]amino] methanesulfonate is sourced from PubChem (CID 87519756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).