1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H18Cl2F3N5O2S — CID 59022653

About 1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59022653) has the molecular formula C27H18Cl2F3N5O2S and a molecular weight of 604.44 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 59022653
• Molecular Formula: C27H18Cl2F3N5O2S
• Molecular Weight: 604.44 g/mol
• Exact Mass: 603.05
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc2ccccc2c(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl)c1ccsc1
• InChI: InChI=1S/C27H18Cl2F3N5O2S/c1-14(16-8-10-40-13-16)34-25(38)18-11-15-5-2-3-6-17(15)22(29)23(18)35-26(39)20-12-21(27(30,31)32)36-37(20)24-19(28)7-4-9-33-24/h2-14H,1H3,(H,34,38)(H,35,39)
• InChIKey: LPAIGRZDVILRNT-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.44
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59022653) is 1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(NC(=O)c1cc2ccccc2c(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl)c1ccsc1.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is LPAIGRZDVILRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F3N5O2S/c1-14(16-8-10-40-13-16)34-25(38)18-11-15-5-2-3-6-17(15)22(29)23(18)35-26(39)20-12-21(27(30,31)32)36-37(20)24-19(28)7-4-9-33-24/h2-14H,1H3,(H,34,38)(H,35,39).

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

1-(3-chloro-2-pyridinyl)-N-[1-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 604.44 g/mol, XLogP of 7.55, 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-chloro-3-(1-thiophen-3-ylethylcarbamoyl)naphthalen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59022653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).