2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol

C25H27F2N7O3S — CID 167508545

About 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol

2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol (PubChem CID 167508545) has the molecular formula C25H27F2N7O3S and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol.

Molecular Properties

• Compound Name: 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol
• PubChem CID: 167508545
• Molecular Formula: C25H27F2N7O3S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol
• SMILES: CC(=O)n1cc(-c2nc(C(=O)Nc3cn(C4CCCCC4)nc3-c3nc(F)ccc3F)cs2)cn1.CCO
• InChI: InChI=1S/C23H21F2N7O2S.C2H6O/c1-13(33)31-10-14(9-26-31)23-28-18(12-35-23)22(34)27-17-11-32(15-5-3-2-4-6-15)30-21(17)20-16(24)7-8-19(25)29-20;1-2-3/h7-12,15H,2-6H2,1H3,(H,27,34);3H,2H2,1H3
• InChIKey: HLLKBPDDYUSLIH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 127.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol?

The IUPAC name of 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol (CID 167508545) is 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol.

What is the SMILES notation for 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol?

The canonical SMILES for 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol is CC(=O)n1cc(-c2nc(C(=O)Nc3cn(C4CCCCC4)nc3-c3nc(F)ccc3F)cs2)cn1.CCO.

What is the InChIKey of 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol?

The InChIKey is HLLKBPDDYUSLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O2S.C2H6O/c1-13(33)31-10-14(9-26-31)23-28-18(12-35-23)22(34)27-17-11-32(15-5-3-2-4-6-15)30-21(17)20-16(24)7-8-19(25)29-20;1-2-3/h7-12,15H,2-6H2,1H3,(H,27,34);3H,2H2,1H3.

What are the key properties of 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol?

2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol has a molecular weight of 543.60 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpyrazol-4-yl)-N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol is sourced from PubChem (CID 167508545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).