N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

C36H48F2N4O5S — CID 91026438

About N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 91026438) has the molecular formula C36H48F2N4O5S and a molecular weight of 686.87 g/mol. Its IUPAC name is N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
• PubChem CID: 91026438
• Molecular Formula: C36H48F2N4O5S
• Molecular Weight: 686.87 g/mol
• Exact Mass: 686.33
• IUPAC Name: N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
• SMILES: CC1CC1CNc1cc(C(=O)NC(COc2cc(F)cc(F)c2)C(CCCCCO)Cc2ccccc2)cc(N(C)S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C36H48F2N4O5S/c1-24(2)48(45,46)42(4)35-18-28(17-34(41-35)39-22-29-15-25(29)3)36(44)40-33(23-47-32-20-30(37)19-31(38)21-32)27(13-9-6-10-14-43)16-26-11-7-5-8-12-26/h5,7-8,11-12,17-21,24-25,27,29,33,43H,6,9-10,13-16,22-23H2,1-4H3,(H,39,41)(H,40,44)
• InChIKey: HCXCGRDFKMTFPE-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.87
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

The IUPAC name of N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 91026438) is N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

The canonical SMILES for N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is CC1CC1CNc1cc(C(=O)NC(COc2cc(F)cc(F)c2)C(CCCCCO)Cc2ccccc2)cc(N(C)S(=O)(=O)C(C)C)n1.

What is the InChIKey of N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

The InChIKey is HCXCGRDFKMTFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F2N4O5S/c1-24(2)48(45,46)42(4)35-18-28(17-34(41-35)39-22-29-15-25(29)3)36(44)40-33(23-47-32-20-30(37)19-31(38)21-32)27(13-9-6-10-14-43)16-26-11-7-5-8-12-26/h5,7-8,11-12,17-21,24-25,27,29,33,43H,6,9-10,13-16,22-23H2,1-4H3,(H,39,41)(H,40,44).

What are the key properties of N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 686.87 g/mol, XLogP of 6.19, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 91026438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).