3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate

C35H35FN6O6S — CID 87493195

About 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate

3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate (PubChem CID 87493195) has the molecular formula C35H35FN6O6S and a molecular weight of 686.77 g/mol. Its IUPAC name is 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate.

Molecular Properties

• Compound Name: 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate
• PubChem CID: 87493195
• Molecular Formula: C35H35FN6O6S
• Molecular Weight: 686.77 g/mol
• Exact Mass: 686.23
• IUPAC Name: 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate
• SMILES: CS(=O)(=O)OCCCc1ccc(-c2cccc(Oc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4cnn5cccnc45)CC3)c2)cc1
• InChI: InChI=1S/C35H35FN6O6S/c1-49(45,46)47-18-3-5-23-8-10-24(11-9-23)25-6-2-7-29(19-25)48-35-30(20-26(36)21-38-35)33(43)40-27-12-14-28(15-13-27)41-34(44)31-22-39-42-17-4-16-37-32(31)42/h2,4,6-11,16-17,19-22,27-28H,3,5,12-15,18H2,1H3,(H,40,43)(H,41,44)
• InChIKey: FHOBPURIEFAZBD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 153.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?

The IUPAC name of 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate (CID 87493195) is 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate.

What is the SMILES notation for 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?

The canonical SMILES for 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate is CS(=O)(=O)OCCCc1ccc(-c2cccc(Oc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4cnn5cccnc45)CC3)c2)cc1.

What is the InChIKey of 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?

The InChIKey is FHOBPURIEFAZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O6S/c1-49(45,46)47-18-3-5-23-8-10-24(11-9-23)25-6-2-7-29(19-25)48-35-30(20-26(36)21-38-35)33(43)40-27-12-14-28(15-13-27)41-34(44)31-22-39-42-17-4-16-37-32(31)42/h2,4,6-11,16-17,19-22,27-28H,3,5,12-15,18H2,1H3,(H,40,43)(H,41,44).

What are the key properties of 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?

3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate has a molecular weight of 686.77 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[5-fluoro-3-[[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate is sourced from PubChem (CID 87493195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).