tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate

C29H35F2N7O6PS+ — CID 155782841

About tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate

tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate (PubChem CID 155782841) has the molecular formula C29H35F2N7O6PS+ and a molecular weight of 678.68 g/mol. Its IUPAC name is tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate
• PubChem CID: 155782841
• Molecular Formula: C29H35F2N7O6PS+
• Molecular Weight: 678.68 g/mol
• Exact Mass: 678.21
• IUPAC Name: tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate
• SMILES: CCOC1CCC(=[N+]2C=C(NC(=O)c3csc(-c4cnn(C(C)OP(=O)(O)OC(C)(C)C)c4)n3)C(c3nc(F)ccc3F)=N2)CC1
• InChI: InChI=1S/C29H34F2N7O6PS/c1-6-42-20-9-7-19(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/h11-17,20H,6-10H2,1-5H3,(H-,33,39,40,41)/p+1/b38-19-
• InChIKey: HBMPIJOCOZHURP-GZOMZLSJSA-O
• XLogP: 5.55
• TPSA: 153.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate?

The IUPAC name of tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate (CID 155782841) is tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate.

What is the SMILES notation for tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate?

The canonical SMILES for tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate is CCOC1CCC(=[N+]2C=C(NC(=O)c3csc(-c4cnn(C(C)OP(=O)(O)OC(C)(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-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate?

The InChIKey is HBMPIJOCOZHURP-GZOMZLSJSA-O. The full InChI is InChI=1S/C29H34F2N7O6PS/c1-6-42-20-9-7-19(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/h11-17,20H,6-10H2,1-5H3,(H-,33,39,40,41)/p+1/b38-19-.

What are the key properties of tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate?

tert-butyl 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate has a molecular weight of 678.68 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-ethoxycyclohexylidene)pyrazol-1-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl hydrogen phosphate is sourced from PubChem (CID 155782841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).