(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol

C59H72BF4N9O5 — CID 160844248

About (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol (PubChem CID 160844248) has the molecular formula C59H72BF4N9O5 and a molecular weight of 1074.09 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol.

Molecular Properties

• Compound Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol
• PubChem CID: 160844248
• Molecular Formula: C59H72BF4N9O5
• Molecular Weight: 1074.09 g/mol
• Exact Mass: 1073.57
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol
• SMILES: C.C.CC(O)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1.CC(O)c1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cc1
• InChI: InChI=1S/C33H31F4N7O2.C24H33BN2O3.2CH4/c1-22(45)23-2-8-27(9-3-23)42-14-16-43(17-15-42)28-10-4-24(5-11-28)25-6-13-31(38-19-25)33(36,37)32(46,20-44-21-39-40-41-44)29-12-7-26(34)18-30(29)35;1-18(28)19-6-10-21(11-7-19)26-14-16-27(17-15-26)22-12-8-20(9-13-22)25-29-23(2,3)24(4,5)30-25;;/h2-13,18-19,21-22,45-46H,14-17,20H2,1H3;6-13,18,28H,14-17H2,1-5H3;2*1H4/t22?,32-;;;/m0.../s1
• InChIKey: SIKXYZJENCPCDB-KXZLPZRXSA-N
• XLogP: 9.71
• TPSA: 148.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.09
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol?

The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol (CID 160844248) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol.

What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol?

The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol is C.C.CC(O)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1.CC(O)c1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cc1.

What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol?

The InChIKey is SIKXYZJENCPCDB-KXZLPZRXSA-N. The full InChI is InChI=1S/C33H31F4N7O2.C24H33BN2O3.2CH4/c1-22(45)23-2-8-27(9-3-23)42-14-16-43(17-15-42)28-10-4-24(5-11-28)25-6-13-31(38-19-25)33(36,37)32(46,20-44-21-39-40-41-44)29-12-7-26(34)18-30(29)35;1-18(28)19-6-10-21(11-7-19)26-14-16-27(17-15-26)22-12-8-20(9-13-22)25-29-23(2,3)24(4,5)30-25;;/h2-13,18-19,21-22,45-46H,14-17,20H2,1H3;6-13,18,28H,14-17H2,1-5H3;2*1H4/t22?,32-;;;/m0.../s1.

What are the key properties of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol?

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol has a molecular weight of 1074.09 g/mol, XLogP of 9.71, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol is sourced from PubChem (CID 160844248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).