N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide

C23H11BrClF11N4O2 — CID 88941866

About N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide

N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide (PubChem CID 88941866) has the molecular formula C23H11BrClF11N4O2 and a molecular weight of 699.70 g/mol. Its IUPAC name is N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide
• PubChem CID: 88941866
• Molecular Formula: C23H11BrClF11N4O2
• Molecular Weight: 699.70 g/mol
• Exact Mass: 697.96
• IUPAC Name: N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide
• SMILES: Nc1ccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c(F)c1NC(=O)c1ccc(Cl)nc1
• InChI: InChI=1S/C23H11BrClF11N4O2/c24-12-6-9(20(27,22(31,32)33)23(34,35)36)5-11(21(28,29)30)16(12)39-19(42)10-2-3-13(37)17(15(10)26)40-18(41)8-1-4-14(25)38-7-8/h1-7H,37H2,(H,39,42)(H,40,41)
• InChIKey: YFQDDDUBSWYLPH-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 97.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.70
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide?

The IUPAC name of N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide (CID 88941866) is N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide.

What is the SMILES notation for N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide?

The canonical SMILES for N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide is Nc1ccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c(F)c1NC(=O)c1ccc(Cl)nc1.

What is the InChIKey of N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide?

The InChIKey is YFQDDDUBSWYLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11BrClF11N4O2/c24-12-6-9(20(27,22(31,32)33)23(34,35)36)5-11(21(28,29)30)16(12)39-19(42)10-2-3-13(37)17(15(10)26)40-18(41)8-1-4-14(25)38-7-8/h1-7H,37H2,(H,39,42)(H,40,41).

What are the key properties of N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide?

N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide has a molecular weight of 699.70 g/mol, XLogP of 8.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-6-chloropyridine-3-carboxamide is sourced from PubChem (CID 88941866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).