tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C86H100F6N21O18PS3 — CID 160540327

About tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 160540327) has the molecular formula C86H100F6N21O18PS3 and a molecular weight of 1957.04 g/mol. Its IUPAC name is tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 160540327
• Molecular Formula: C86H100F6N21O18PS3
• Molecular Weight: 1957.04 g/mol
• Exact Mass: 1955.64
• IUPAC Name: tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(C)OP(=O)(O)OC(C)(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C5OC(CO)C(O)C(O)C5O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)OC(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
• InChI: InChI=1S/C29H33F2N7O7S.C29H36F2N7O6PS.C28H31F2N7O5S/c1-2-44-16-5-3-15(4-6-16)37-11-18(23(36-37)22-17(30)7-8-21(31)35-22)33-27(43)19-13-46-28(34-19)14-9-32-38(10-14)29-26(42)25(41)24(40)20(12-39)45-29;1-6-42-20-9-7-19(8-10-20)38-15-22(26(36-38)25-21(30)11-12-24(31)35-25)33-27(39)23-16-46-28(34-23)18-13-32-37(14-18)17(2)43-45(40,41)44-29(3,4)5;1-4-40-19-7-5-18(6-8-19)37-13-21(25(35-37)24-20(29)9-10-23(30)34-24)32-26(38)22-14-43-27(33-22)17-11-31-36(12-17)15-41-28(39)42-16(2)3/h7-11,13,15-16,20,24-26,29,39-42H,2-6,12H2,1H3,(H,33,43);11-17,19-20H,6-10H2,1-5H3,(H,33,39)(H,40,41);9-14,16,18-19H,4-8,15H2,1-3H3,(H,32,38)
• InChIKey: QWRVKDZZMBXKEZ-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 480.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1957.04
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 160540327) is tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(C)OP(=O)(O)OC(C)(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C5OC(CO)C(O)C(O)C5O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)OC(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.

What is the InChIKey of tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is QWRVKDZZMBXKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O7S.C29H36F2N7O6PS.C28H31F2N7O5S/c1-2-44-16-5-3-15(4-6-16)37-11-18(23(36-37)22-17(30)7-8-21(31)35-22)33-27(43)19-13-46-28(34-19)14-9-32-38(10-14)29-26(42)25(41)24(40)20(12-39)45-29;1-6-42-20-9-7-19(8-10-20)38-15-22(26(36-38)25-21(30)11-12-24(31)35-25)33-27(39)23-16-46-28(34-23)18-13-32-37(14-18)17(2)43-45(40,41)44-29(3,4)5;1-4-40-19-7-5-18(6-8-19)37-13-21(25(35-37)24-20(29)9-10-23(30)34-24)32-26(38)22-14-43-27(33-22)17-11-31-36(12-17)15-41-28(39)42-16(2)3/h7-11,13,15-16,20,24-26,29,39-42H,2-6,12H2,1H3,(H,33,43);11-17,19-20H,6-10H2,1-5H3,(H,33,39)(H,40,41);9-14,16,18-19H,4-8,15H2,1-3H3,(H,32,38).

What are the key properties of tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1957.04 g/mol, XLogP of 14.89, 30 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 160540327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).