bis(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;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;bis(N-[1-(oxan-4-yl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)

C100H95F6N35O14S9 — CID 157108480

About bis(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;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;bis(N-[1-(oxan-4-yl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)

bis(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;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;bis(N-[1-(oxan-4-yl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) (PubChem CID 157108480) has the molecular formula C100H95F6N35O14S9 and a molecular weight of 2413.68 g/mol. Its IUPAC name is bis(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;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;bis(N-[1-(oxan-4-yl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide).

Molecular Properties

• Compound Name: bis(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;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;bis(N-[1-(oxan-4-yl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)
• PubChem CID: 157108480
• Molecular Formula: C100H95F6N35O14S9
• Molecular Weight: 2413.68 g/mol
• Exact Mass: 2411.52
• IUPAC Name: bis(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;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;bis(N-[1-(oxan-4-yl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)
• SMILES: CCOCCn1cc(NC(=O)c2csc(-c3cn[nH]c3)n2)c(-c2nccs2)n1.CCOCCn1cc(NC(=O)c2csc(-c3cn[nH]c3)n2)c(-c2nccs2)n1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(C)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.O=C(Nc1cn(C2CCOCC2)nc1-c1nccs1)c1csc(-c2cn[nH]c2)n1.O=C(Nc1cn(C2CCOCC2)nc1-c1nccs1)c1csc(-c2cn[nH]c2)n1.O=CO.O=CO
• InChI: InChI=1S/C28H23F6N7O2S.2C18H17N7O2S2.2C17H17N7O2S2.2CH2O2/c1-26(27(29,30)31,28(32,33)34)16-41-14-21(23(39-41)20-5-3-4-10-35-20)37-24(42)22-15-44-25(38-22)18-11-36-40(13-18)12-17-6-8-19(43-2)9-7-17;2*26-16(14-10-29-17(23-14)11-7-20-21-8-11)22-13-9-25(12-1-4-27-5-2-12)24-15(13)18-19-3-6-28-18;2*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;2*2-1-3/h3-11,13-15H,12,16H2,1-2H3,(H,37,42);2*3,6-10,12H,1-2,4-5H2,(H,20,21)(H,22,26);2*3,6-10H,2,4-5H2,1H3,(H,19,20)(H,21,25);2*1H,(H,2,3)
• InChIKey: AGOORKVHNDFUQO-UHFFFAOYSA-N
• XLogP: 19.30
• TPSA: 616.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 47
• Rotatable Bonds: 35
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2413.68
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	47

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

The IUPAC name of bis(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;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;bis(N-[1-(oxan-4-yl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) (CID 157108480) is bis(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;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;bis(N-[1-(oxan-4-yl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide).

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

The canonical SMILES for bis(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;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;bis(N-[1-(oxan-4-yl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) is CCOCCn1cc(NC(=O)c2csc(-c3cn[nH]c3)n2)c(-c2nccs2)n1.CCOCCn1cc(NC(=O)c2csc(-c3cn[nH]c3)n2)c(-c2nccs2)n1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(C)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.O=C(Nc1cn(C2CCOCC2)nc1-c1nccs1)c1csc(-c2cn[nH]c2)n1.O=C(Nc1cn(C2CCOCC2)nc1-c1nccs1)c1csc(-c2cn[nH]c2)n1.O=CO.O=CO.

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

The InChIKey is AGOORKVHNDFUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N7O2S.2C18H17N7O2S2.2C17H17N7O2S2.2CH2O2/c1-26(27(29,30)31,28(32,33)34)16-41-14-21(23(39-41)20-5-3-4-10-35-20)37-24(42)22-15-44-25(38-22)18-11-36-40(13-18)12-17-6-8-19(43-2)9-7-17;2*26-16(14-10-29-17(23-14)11-7-20-21-8-11)22-13-9-25(12-1-4-27-5-2-12)24-15(13)18-19-3-6-28-18;2*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;2*2-1-3/h3-11,13-15H,12,16H2,1-2H3,(H,37,42);2*3,6-10,12H,1-2,4-5H2,(H,20,21)(H,22,26);2*3,6-10H,2,4-5H2,1H3,(H,19,20)(H,21,25);2*1H,(H,2,3).

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

bis(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;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;bis(N-[1-(oxan-4-yl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) has a molecular weight of 2413.68 g/mol, XLogP of 19.30, 35 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;bis(N-[1-(oxan-4-yl)-3-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) is sourced from PubChem (CID 157108480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).