1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H14Br2ClF3N6O2 — CID 59022749

About 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59022749) has the molecular formula C24H14Br2ClF3N6O2 and a molecular weight of 670.67 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 59022749
• Molecular Formula: C24H14Br2ClF3N6O2
• Molecular Weight: 670.67 g/mol
• Exact Mass: 667.92
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: N#CCCNC(=O)c1cc2cc(Br)ccc2c(Br)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H14Br2ClF3N6O2/c25-13-4-5-14-12(9-13)10-15(22(37)33-8-2-6-31)20(19(14)26)34-23(38)17-11-18(24(28,29)30)35-36(17)21-16(27)3-1-7-32-21/h1,3-5,7,9-11H,2,8H2,(H,33,37)(H,34,38)
• InChIKey: BIBGFLAHJCLKAD-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 112.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.67
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59022749) is 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is N#CCCNC(=O)c1cc2cc(Br)ccc2c(Br)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is BIBGFLAHJCLKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Br2ClF3N6O2/c25-13-4-5-14-12(9-13)10-15(22(37)33-8-2-6-31)20(19(14)26)34-23(38)17-11-18(24(28,29)30)35-36(17)21-16(27)3-1-7-32-21/h1,3-5,7,9-11H,2,8H2,(H,33,37)(H,34,38).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 670.67 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-cyanoethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59022749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).