5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide

C28H27ClF3N3O2 — CID 144881286

About 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide

5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide (PubChem CID 144881286) has the molecular formula C28H27ClF3N3O2 and a molecular weight of 529.99 g/mol. Its IUPAC name is 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 144881286
• Molecular Formula: C28H27ClF3N3O2
• Molecular Weight: 529.99 g/mol
• Exact Mass: 529.17
• IUPAC Name: 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide
• SMILES: C/C=C(/Cl)c1cc(CNC(=O)c2cncc(Cc3ccc(CNC(C)=O)c(F)c3F)c2)c(F)cc1CC
• InChI: InChI=1S/C28H27ClF3N3O2/c1-4-18-11-25(30)21(10-23(18)24(29)5-2)15-35-28(37)22-9-17(12-33-13-22)8-19-6-7-20(14-34-16(3)36)27(32)26(19)31/h5-7,9-13H,4,8,14-15H2,1-3H3,(H,34,36)(H,35,37)/b24-5+
• InChIKey: STBKKDJZHOIOEP-ZXKDJJQISA-N
• XLogP: 5.82
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.99
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide (CID 144881286) is 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide is C/C=C(/Cl)c1cc(CNC(=O)c2cncc(Cc3ccc(CNC(C)=O)c(F)c3F)c2)c(F)cc1CC.

What is the InChIKey of 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide?

The InChIKey is STBKKDJZHOIOEP-ZXKDJJQISA-N. The full InChI is InChI=1S/C28H27ClF3N3O2/c1-4-18-11-25(30)21(10-23(18)24(29)5-2)15-35-28(37)22-9-17(12-33-13-22)8-19-6-7-20(14-34-16(3)36)27(32)26(19)31/h5-7,9-13H,4,8,14-15H2,1-3H3,(H,34,36)(H,35,37)/b24-5+.

What are the key properties of 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide?

5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide has a molecular weight of 529.99 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 144881286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).