ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C94H106F5N30O18P2+ — CID 157069604

About ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 157069604) has the molecular formula C94H106F5N30O18P2+ and a molecular weight of 2101.01 g/mol. Its IUPAC name is ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 157069604
• Molecular Formula: C94H106F5N30O18P2+
• Molecular Weight: 2101.01 g/mol
• Exact Mass: 2099.77
• IUPAC Name: ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: CC1CCC(n2cc(NC(=O)c3coc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3cnccn3)n2)CC1.CC1CCC(n2cc(NC(=O)c3coc(-c4cnn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c4)n3)c(-c3cnccn3)n2)CC1.CCOC1CCC(n2ncc(NC(=O)c3coc(-c4cn[nH]c4)n3)c2-[n+]2cc(F)ccc2F)CC1.O=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1coc(-c2cn[nH]c2)n1
• InChI: InChI=1S/C30H41N8O6P.C23H23F2N7O3.C22H25N8O6P.C19H16F3N7O3/c1-20-8-10-22(11-9-20)38-17-24(26(36-38)23-15-31-12-13-32-23)34-27(39)25-18-41-28(35-25)21-14-33-37(16-21)19-42-45(40,43-29(2,3)4)44-30(5,6)7;1-2-34-17-6-4-16(5-7-17)32-23(31-12-15(24)3-8-20(31)25)18(11-28-32)29-21(33)19-13-35-22(30-19)14-9-26-27-10-14;1-14-2-4-16(5-3-14)30-11-18(20(28-30)17-9-23-6-7-24-17)26-21(31)19-12-35-22(27-19)15-8-25-29(10-15)13-36-37(32,33)34;20-19(21,22)11-31-6-5-29-9-14(16(28-29)13-3-1-2-4-23-13)26-17(30)15-10-32-18(27-15)12-7-24-25-8-12/h12-18,20,22H,8-11,19H2,1-7H3,(H,34,39);3,8-13,16-17H,2,4-7H2,1H3,(H-,26,27,29,30,33);6-12,14,16H,2-5,13H2,1H3,(H,26,31)(H2,32,33,34);1-4,7-10H,5-6,11H2,(H,24,25)(H,26,30)/p+1
• InChIKey: QITGQQVTTXKVLO-UHFFFAOYSA-O
• XLogP: 16.91
• TPSA: 583.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 33
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2101.01
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 157069604) is ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CC1CCC(n2cc(NC(=O)c3coc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3cnccn3)n2)CC1.CC1CCC(n2cc(NC(=O)c3coc(-c4cnn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c4)n3)c(-c3cnccn3)n2)CC1.CCOC1CCC(n2ncc(NC(=O)c3coc(-c4cn[nH]c4)n3)c2-[n+]2cc(F)ccc2F)CC1.O=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1coc(-c2cn[nH]c2)n1.

What is the InChIKey of ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is QITGQQVTTXKVLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H41N8O6P.C23H23F2N7O3.C22H25N8O6P.C19H16F3N7O3/c1-20-8-10-22(11-9-20)38-17-24(26(36-38)23-15-31-12-13-32-23)34-27(39)25-18-41-28(35-25)21-14-33-37(16-21)19-42-45(40,43-29(2,3)4)44-30(5,6)7;1-2-34-17-6-4-16(5-7-17)32-23(31-12-15(24)3-8-20(31)25)18(11-28-32)29-21(33)19-13-35-22(30-19)14-9-26-27-10-14;1-14-2-4-16(5-3-14)30-11-18(20(28-30)17-9-23-6-7-24-17)26-21(31)19-12-35-22(27-19)15-8-25-29(10-15)13-36-37(32,33)34;20-19(21,22)11-31-6-5-29-9-14(16(28-29)13-3-1-2-4-23-13)26-17(30)15-10-32-18(27-15)12-7-24-25-8-12/h12-18,20,22H,8-11,19H2,1-7H3,(H,34,39);3,8-13,16-17H,2,4-7H2,1H3,(H-,26,27,29,30,33);6-12,14,16H,2-5,13H2,1H3,(H,26,31)(H2,32,33,34);1-4,7-10H,5-6,11H2,(H,24,25)(H,26,30)/p+1.

What are the key properties of ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 2101.01 g/mol, XLogP of 16.91, 33 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl phosphate;N-[5-(2,5-difluoropyridin-1-ium-1-yl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;[4-[4-[[1-(4-methylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 157069604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).