N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C31H36FN5O7S — CID 91437344

About N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 91437344) has the molecular formula C31H36FN5O7S and a molecular weight of 641.72 g/mol. Its IUPAC name is N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 91437344
• Molecular Formula: C31H36FN5O7S
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.23
• IUPAC Name: N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: CCOC(O)C1CCN(c2nc(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)cc(-c3ccc4c(c3)OCO4)n2)CC1
• InChI: InChI=1S/C31H36FN5O7S/c1-2-42-30(39)20-11-14-36(15-12-20)31-34-23(17-25(35-31)21-5-10-27-28(16-21)44-19-43-27)18-33-29(38)26-4-3-13-37(26)45(40,41)24-8-6-22(32)7-9-24/h5-10,16-17,20,26,30,39H,2-4,11-15,18-19H2,1H3,(H,33,38)
• InChIKey: UEMYEJJZPXOGEC-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 143.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 91437344) is N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CCOC(O)C1CCN(c2nc(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)cc(-c3ccc4c(c3)OCO4)n2)CC1.

What is the InChIKey of N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is UEMYEJJZPXOGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O7S/c1-2-42-30(39)20-11-14-36(15-12-20)31-34-23(17-25(35-31)21-5-10-27-28(16-21)44-19-43-27)18-33-29(38)26-4-3-13-37(26)45(40,41)24-8-6-22(32)7-9-24/h5-10,16-17,20,26,30,39H,2-4,11-15,18-19H2,1H3,(H,33,38).

What are the key properties of N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 641.72 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(1,3-benzodioxol-5-yl)-2-[4-[ethoxy(hydroxy)methyl]piperidin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 91437344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).