tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C87H79F3N28O9S4 — CID 159678577

About tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159678577) has the molecular formula C87H79F3N28O9S4 and a molecular weight of 1846.04 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159678577
• Molecular Formula: C87H79F3N28O9S4
• Molecular Weight: 1846.04 g/mol
• Exact Mass: 1844.54
• IUPAC Name: tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.COc1ccc(Cn2cc(-c3nc(C(=O)NC4=CCN=C4c4ccccn4)cs3)cn2)cc1.O=C(Nc1cn(C2CCC2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=C(Nc1cn(C2CCC2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H20N6O2S.C23H24N8O3S.2C19H17N7OS.C2HF3O2/c1-32-18-7-5-16(6-8-18)13-30-14-17(12-27-30)24-29-21(15-33-24)23(31)28-20-9-11-26-22(20)19-4-2-3-10-25-19;1-23(2,3)34-22(33)30-10-15(11-30)31-12-17(19(29-31)16-6-4-5-7-24-16)27-20(32)18-13-35-21(28-18)14-8-25-26-9-14;2*27-18(16-11-28-19(24-16)12-8-21-22-9-12)23-15-10-26(13-4-3-5-13)25-17(15)14-6-1-2-7-20-14;3-2(4,5)1(6)7/h2-10,12,14-15H,11,13H2,1H3,(H,28,31);4-9,12-13,15H,10-11H2,1-3H3,(H,25,26)(H,27,32);2*1-2,6-11,13H,3-5H2,(H,21,22)(H,23,27);(H,6,7)
• InChIKey: AEFBEBMFAGMUPU-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 465.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.04
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 159678577) is tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.COc1ccc(Cn2cc(-c3nc(C(=O)NC4=CCN=C4c4ccccn4)cs3)cn2)cc1.O=C(Nc1cn(C2CCC2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=C(Nc1cn(C2CCC2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is AEFBEBMFAGMUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S.C23H24N8O3S.2C19H17N7OS.C2HF3O2/c1-32-18-7-5-16(6-8-18)13-30-14-17(12-27-30)24-29-21(15-33-24)23(31)28-20-9-11-26-22(20)19-4-2-3-10-25-19;1-23(2,3)34-22(33)30-10-15(11-30)31-12-17(19(29-31)16-6-4-5-7-24-16)27-20(32)18-13-35-21(28-18)14-8-25-26-9-14;2*27-18(16-11-28-19(24-16)12-8-21-22-9-12)23-15-10-26(13-4-3-5-13)25-17(15)14-6-1-2-7-20-14;3-2(4,5)1(6)7/h2-10,12,14-15H,11,13H2,1H3,(H,28,31);4-9,12-13,15H,10-11H2,1-3H3,(H,25,26)(H,27,32);2*1-2,6-11,13H,3-5H2,(H,21,22)(H,23,27);(H,6,7).

What are the key properties of tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1846.04 g/mol, XLogP of 15.58, 22 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;bis(N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-2H-pyrrol-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159678577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).