bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)

C126H113F12N37O20S6 — CID 158907452

About bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)

bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide) (PubChem CID 158907452) has the molecular formula C126H113F12N37O20S6 and a molecular weight of 2885.91 g/mol. Its IUPAC name is bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide).

Molecular Properties

• Compound Name: bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)
• PubChem CID: 158907452
• Molecular Formula: C126H113F12N37O20S6
• Molecular Weight: 2885.91 g/mol
• Exact Mass: 2883.71
• IUPAC Name: bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)
• SMILES: CCOCCn1cc(NC(=O)c2csc(-c3cn[nH]c3)n2)c(-c2nccs2)n1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(C(=O)N(C)C)nc4-c4ccccn4)cs3)cn2)cc1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(C(=O)N(C)C)nc4-c4ccccn4)cs3)cn2)cc1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.O=CO.O=CO.O=CO
• InChI: InChI=1S/2C27H21F6N7O3S.2C26H24N8O3S.C17H17N7O2S2.3CH2O2/c2*1-43-18-7-5-16(6-8-18)11-39-12-17(10-35-39)24-37-21(14-44-24)23(41)36-20-13-40(38-22(20)19-4-2-3-9-34-19)15-25(42,26(28,29)30)27(31,32)33;2*1-32(2)26(36)34-15-21(23(31-34)20-6-4-5-11-27-20)29-24(35)22-16-38-25(30-22)18-12-28-33(14-18)13-17-7-9-19(37-3)10-8-17;1-2-26-5-4-24-9-12(14(23-24)17-18-3-6-27-17)21-15(25)13-10-28-16(22-13)11-7-19-20-8-11;3*2-1-3/h2*2-10,12-14,42H,11,15H2,1H3,(H,36,41);2*4-12,14-16H,13H2,1-3H3,(H,29,35);3,6-10H,2,4-5H2,1H3,(H,19,20)(H,21,25);3*1H,(H,2,3)
• InChIKey: JGFLDVKMKGECPV-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 702.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 52
• Rotatable Bonds: 40
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2885.91
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)?

The IUPAC name of bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide) (CID 158907452) is bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide).

What is the SMILES notation for bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)?

The canonical SMILES for bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide) is CCOCCn1cc(NC(=O)c2csc(-c3cn[nH]c3)n2)c(-c2nccs2)n1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(C(=O)N(C)C)nc4-c4ccccn4)cs3)cn2)cc1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(C(=O)N(C)C)nc4-c4ccccn4)cs3)cn2)cc1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.O=CO.O=CO.O=CO.

What is the InChIKey of bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)?

The InChIKey is JGFLDVKMKGECPV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H21F6N7O3S.2C26H24N8O3S.C17H17N7O2S2.3CH2O2/c2*1-43-18-7-5-16(6-8-18)11-39-12-17(10-35-39)24-37-21(14-44-24)23(41)36-20-13-40(38-22(20)19-4-2-3-9-34-19)15-25(42,26(28,29)30)27(31,32)33;2*1-32(2)26(36)34-15-21(23(31-34)20-6-4-5-11-27-20)29-24(35)22-16-38-25(30-22)18-12-28-33(14-18)13-17-7-9-19(37-3)10-8-17;1-2-26-5-4-24-9-12(14(23-24)17-18-3-6-27-17)21-15(25)13-10-28-16(22-13)11-7-19-20-8-11;3*2-1-3/h2*2-10,12-14,42H,11,15H2,1H3,(H,36,41);2*4-12,14-16H,13H2,1-3H3,(H,29,35);3,6-10H,2,4-5H2,1H3,(H,19,20)(H,21,25);3*1H,(H,2,3).

What are the key properties of bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)?

bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide) has a molecular weight of 2885.91 g/mol, XLogP of 21.31, 40 rotatable bonds, 11 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[1-(dimethylcarbamoyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide);N-[1-(2-ethoxyethyl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;bis(2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide) is sourced from PubChem (CID 158907452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).