5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C33H35FN4O6S — CID 144763880

About 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 144763880) has the molecular formula C33H35FN4O6S and a molecular weight of 634.73 g/mol. Its IUPAC name is 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 144763880
• Molecular Formula: C33H35FN4O6S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.23
• IUPAC Name: 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: C=Cc1cc(C(=O)N2CCC[C@@H](c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N(C)S(C)(=O)=O)C2)[nH]c1C(=C)OC
• InChI: InChI=1S/C33H35FN4O6S/c1-7-20-15-26(36-30(20)19(2)43-5)33(40)38-14-8-9-22(18-38)24-16-25-28(17-27(24)37(4)45(6,41)42)44-31(29(25)32(39)35-3)21-10-12-23(34)13-11-21/h7,10-13,15-17,22,36H,1-2,8-9,14,18H2,3-6H3,(H,35,39)/t22-/m1/s1
• InChIKey: XBWQZIZEBCSGFD-JOCHJYFZSA-N
• XLogP: 5.60
• TPSA: 124.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 144763880) is 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is C=Cc1cc(C(=O)N2CCC[C@@H](c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N(C)S(C)(=O)=O)C2)[nH]c1C(=C)OC.

What is the InChIKey of 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is XBWQZIZEBCSGFD-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H35FN4O6S/c1-7-20-15-26(36-30(20)19(2)43-5)33(40)38-14-8-9-22(18-38)24-16-25-28(17-27(24)37(4)45(6,41)42)44-31(29(25)32(39)35-3)21-10-12-23(34)13-11-21/h7,10-13,15-17,22,36H,1-2,8-9,14,18H2,3-6H3,(H,35,39)/t22-/m1/s1.

What are the key properties of 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 634.73 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144763880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).