N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide

C26H23Cl2F2N5O2S — CID 71228466

About N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide

N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide (PubChem CID 71228466) has the molecular formula C26H23Cl2F2N5O2S and a molecular weight of 578.47 g/mol. Its IUPAC name is N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 71228466
• Molecular Formula: C26H23Cl2F2N5O2S
• Molecular Weight: 578.47 g/mol
• Exact Mass: 577.09
• IUPAC Name: N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide
• SMILES: CC(C)SCCNC(=O)c1cc2ccccc2c(Cl)c1NC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H23Cl2F2N5O2S/c1-14(2)38-11-10-32-25(36)17-12-15-6-3-4-7-16(15)21(28)22(17)33-26(37)20-13-19(23(29)30)34-35(20)24-18(27)8-5-9-31-24/h3-9,12-14,23H,10-11H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: SYPVTUQVDFCHTC-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.47
LogP ≤ 5	6.79
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 N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide (CID 71228466) is N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide is CC(C)SCCNC(=O)c1cc2ccccc2c(Cl)c1NC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide?

The InChIKey is SYPVTUQVDFCHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F2N5O2S/c1-14(2)38-11-10-32-25(36)17-12-15-6-3-4-7-16(15)21(28)22(17)33-26(37)20-13-19(23(29)30)34-35(20)24-18(27)8-5-9-31-24/h3-9,12-14,23H,10-11H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide?

N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide has a molecular weight of 578.47 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-chloro-3-(2-propan-2-ylsulfanylethylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71228466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).