6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide

C33H36F3N5O7S — CID 175608400

About 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide

6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide (PubChem CID 175608400) has the molecular formula C33H36F3N5O7S and a molecular weight of 703.74 g/mol. Its IUPAC name is 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide
• PubChem CID: 175608400
• Molecular Formula: C33H36F3N5O7S
• Molecular Weight: 703.74 g/mol
• Exact Mass: 703.23
• IUPAC Name: 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide
• SMILES: CC(=O)N1CC(c2cc(N(O)CC3CC3)c(OC(F)F)cc2S(C)(=O)=O)C[C@@H]1C(=O)NCc1cccc(C(=O)N(C)c2ccc(F)cc2)n1
• InChI: InChI=1S/C33H36F3N5O7S/c1-19(42)40-18-21(25-14-27(41(45)17-20-7-8-20)29(48-33(35)36)15-30(25)49(3,46)47)13-28(40)31(43)37-16-23-5-4-6-26(38-23)32(44)39(2)24-11-9-22(34)10-12-24/h4-6,9-12,14-15,20-21,28,33,45H,7-8,13,16-18H2,1-3H3,(H,37,43)/t21?,28-/m1/s1
• InChIKey: VCOXKGIFQDKCCX-ZSTWXAJCSA-N
• XLogP: 4.13
• TPSA: 149.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide?

The IUPAC name of 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide (CID 175608400) is 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide?

The canonical SMILES for 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide is CC(=O)N1CC(c2cc(N(O)CC3CC3)c(OC(F)F)cc2S(C)(=O)=O)C[C@@H]1C(=O)NCc1cccc(C(=O)N(C)c2ccc(F)cc2)n1.

What is the InChIKey of 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide?

The InChIKey is VCOXKGIFQDKCCX-ZSTWXAJCSA-N. The full InChI is InChI=1S/C33H36F3N5O7S/c1-19(42)40-18-21(25-14-27(41(45)17-20-7-8-20)29(48-33(35)36)15-30(25)49(3,46)47)13-28(40)31(43)37-16-23-5-4-6-26(38-23)32(44)39(2)24-11-9-22(34)10-12-24/h4-6,9-12,14-15,20-21,28,33,45H,7-8,13,16-18H2,1-3H3,(H,37,43)/t21?,28-/m1/s1.

What are the key properties of 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide?

6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide has a molecular weight of 703.74 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 175608400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).