2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide

C31H18Br2Cl3F3N4O2 — CID 58397364

About 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide

2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide (PubChem CID 58397364) has the molecular formula C31H18Br2Cl3F3N4O2 and a molecular weight of 801.67 g/mol. Its IUPAC name is 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 58397364
• Molecular Formula: C31H18Br2Cl3F3N4O2
• Molecular Weight: 801.67 g/mol
• Exact Mass: 797.88
• IUPAC Name: 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Cc1c(Br)cc(C(c2ccc(Cl)cc2)(n2cc(Cl)cn2)C(F)(F)F)cc1Br)c1cccc(NC(=O)c2cccnc2Cl)c1
• InChI: InChI=1S/C31H18Br2Cl3F3N4O2/c32-25-12-19(30(31(37,38)39,43-16-21(35)15-41-43)18-6-8-20(34)9-7-18)13-26(33)24(25)14-27(44)17-3-1-4-22(11-17)42-29(45)23-5-2-10-40-28(23)36/h1-13,15-16H,14H2,(H,42,45)
• InChIKey: PBMPFOKQRHNFKX-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.67
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide (CID 58397364) is 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide is O=C(Cc1c(Br)cc(C(c2ccc(Cl)cc2)(n2cc(Cl)cn2)C(F)(F)F)cc1Br)c1cccc(NC(=O)c2cccnc2Cl)c1.

What is the InChIKey of 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide?

The InChIKey is PBMPFOKQRHNFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Br2Cl3F3N4O2/c32-25-12-19(30(31(37,38)39,43-16-21(35)15-41-43)18-6-8-20(34)9-7-18)13-26(33)24(25)14-27(44)17-3-1-4-22(11-17)42-29(45)23-5-2-10-40-28(23)36/h1-13,15-16H,14H2,(H,42,45).

What are the key properties of 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide?

2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide has a molecular weight of 801.67 g/mol, XLogP of 9.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[2-[2,6-dibromo-4-[1-(4-chlorophenyl)-1-(4-chloropyrazol-1-yl)-2,2,2-trifluoroethyl]phenyl]acetyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 58397364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).