[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate

C29H34F2N7O9PS — CID 155782788

About [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate

[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 155782788) has the molecular formula C29H34F2N7O9PS and a molecular weight of 725.67 g/mol. Its IUPAC name is [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 155782788
• Molecular Formula: C29H34F2N7O9PS
• Molecular Weight: 725.67 g/mol
• Exact Mass: 725.18
• IUPAC Name: [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)OCOC(=O)OC(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
• InChI: InChI=1S/C29H34F2N7O9PS/c1-4-43-20-7-5-19(6-8-20)38-13-22(26(36-38)25-21(30)9-10-24(31)35-25)33-27(39)23-14-49-28(34-23)18-11-32-37(12-18)15-45-48(41,42)46-16-44-29(40)47-17(2)3/h9-14,17,19-20H,4-8,15-16H2,1-3H3,(H,33,39)(H,41,42)
• InChIKey: KNALLSHCHLQZKL-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 191.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.67
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate (CID 155782788) is [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)OCOC(=O)OC(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.

What is the InChIKey of [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is KNALLSHCHLQZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N7O9PS/c1-4-43-20-7-5-19(6-8-20)38-13-22(26(36-38)25-21(30)9-10-24(31)35-25)33-27(39)23-14-49-28(34-23)18-11-32-37(12-18)15-45-48(41,42)46-16-44-29(40)47-17(2)3/h9-14,17,19-20H,4-8,15-16H2,1-3H3,(H,33,39)(H,41,42).

What are the key properties of [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate?

[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 725.67 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 155782788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).