N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide

C35H36ClF5N6O7 — CID 137364935

About N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide

N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 137364935) has the molecular formula C35H36ClF5N6O7 and a molecular weight of 783.15 g/mol. Its IUPAC name is N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
• PubChem CID: 137364935
• Molecular Formula: C35H36ClF5N6O7
• Molecular Weight: 783.15 g/mol
• Exact Mass: 782.23
• IUPAC Name: N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
• SMILES: COc1ccc(C(NC(=O)C(Cc2cccc(Cl)c2)NC(=O)CNC(=O)c2ccccn2)C(=O)NC(C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C35H36ClF5N6O7/c1-19(2)27(29(49)35(40,41)33(53)44-18-34(37,38)39)46-32(52)28(21-10-12-23(54-3)13-11-21)47-31(51)25(16-20-7-6-8-22(36)15-20)45-26(48)17-43-30(50)24-9-4-5-14-42-24/h4-15,19,25,27-28H,16-18H2,1-3H3,(H,43,50)(H,44,53)(H,45,48)(H,46,52)(H,47,51)
• InChIKey: KWYVWPURLASZOP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 184.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.15
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide (CID 137364935) is N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide is COc1ccc(C(NC(=O)C(Cc2cccc(Cl)c2)NC(=O)CNC(=O)c2ccccn2)C(=O)NC(C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1.

What is the InChIKey of N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The InChIKey is KWYVWPURLASZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF5N6O7/c1-19(2)27(29(49)35(40,41)33(53)44-18-34(37,38)39)46-32(52)28(21-10-12-23(54-3)13-11-21)47-31(51)25(16-20-7-6-8-22(36)15-20)45-26(48)17-43-30(50)24-9-4-5-14-42-24/h4-15,19,25,27-28H,16-18H2,1-3H3,(H,43,50)(H,44,53)(H,45,48)(H,46,52)(H,47,51).

What are the key properties of N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 783.15 g/mol, XLogP of 3.08, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 137364935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).