2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate

C32H38FN3O7S — CID 87491660

About 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate

2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate (PubChem CID 87491660) has the molecular formula C32H38FN3O7S and a molecular weight of 627.74 g/mol. Its IUPAC name is 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate
• PubChem CID: 87491660
• Molecular Formula: C32H38FN3O7S
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.24
• IUPAC Name: 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate
• SMILES: CC(C)(C)OC(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(CCOS(C)(=O)=O)cc3)c2)CC1
• InChI: InChI=1S/C32H38FN3O7S/c1-32(2,3)43-31(38)36-26-14-12-25(13-15-26)35-29(37)28-19-24(33)20-34-30(28)42-27-7-5-6-23(18-27)22-10-8-21(9-11-22)16-17-41-44(4,39)40/h5-11,18-20,25-26H,12-17H2,1-4H3,(H,35,37)(H,36,38)
• InChIKey: YLCWJFXOOQZFKV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 132.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate?

The IUPAC name of 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate (CID 87491660) is 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate.

What is the SMILES notation for 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate?

The canonical SMILES for 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate is CC(C)(C)OC(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(CCOS(C)(=O)=O)cc3)c2)CC1.

What is the InChIKey of 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate?

The InChIKey is YLCWJFXOOQZFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O7S/c1-32(2,3)43-31(38)36-26-14-12-25(13-15-26)35-29(37)28-19-24(33)20-34-30(28)42-27-7-5-6-23(18-27)22-10-8-21(9-11-22)16-17-41-44(4,39)40/h5-11,18-20,25-26H,12-17H2,1-4H3,(H,35,37)(H,36,38).

What are the key properties of 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate?

2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate has a molecular weight of 627.74 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 87491660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).