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

C24H17Br2ClF3N5O2S — CID 59022724

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

1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59022724) has the molecular formula C24H17Br2ClF3N5O2S and a molecular weight of 691.75 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 59022724
• Molecular Formula: C24H17Br2ClF3N5O2S
• Molecular Weight: 691.75 g/mol
• Exact Mass: 688.91
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CSCCNC(=O)c1cc2cc(Br)ccc2c(Br)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H17Br2ClF3N5O2S/c1-38-8-7-32-22(36)15-10-12-9-13(25)4-5-14(12)19(26)20(15)33-23(37)17-11-18(24(28,29)30)34-35(17)21-16(27)3-2-6-31-21/h2-6,9-11H,7-8H2,1H3,(H,32,36)(H,33,37)
• InChIKey: MXSKJUUDULHICT-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.75
LogP ≤ 5	6.96
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-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59022724) is 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-methylsulfanylethylcarbamoyl)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-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CSCCNC(=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-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is MXSKJUUDULHICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br2ClF3N5O2S/c1-38-8-7-32-22(36)15-10-12-9-13(25)4-5-14(12)19(26)20(15)33-23(37)17-11-18(24(28,29)30)34-35(17)21-16(27)3-2-6-31-21/h2-6,9-11H,7-8H2,1H3,(H,32,36)(H,33,37).

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

1-(3-chloro-2-pyridinyl)-N-[1,6-dibromo-3-(2-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 691.75 g/mol, XLogP of 6.96, 7 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-methylsulfanylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59022724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).