1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol

C61H68BF9N18O5 — CID 157417014

About 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol

1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol (PubChem CID 157417014) has the molecular formula C61H68BF9N18O5 and a molecular weight of 1315.13 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol.

Molecular Properties

• Compound Name: 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol
• PubChem CID: 157417014
• Molecular Formula: C61H68BF9N18O5
• Molecular Weight: 1315.13 g/mol
• Exact Mass: 1314.56
• IUPAC Name: 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol
• SMILES: C.CC1(C)OB(c2ccc(N3CCN(c4ccc(-n5cc(C(O)C(F)(F)F)nn5)nc4)CC3)cc2)OC1(C)C.CN.OC(c1cn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cn2)nn1)C(F)(F)F
• InChI: InChI=1S/C34H29F6N11O2.C25H30BF3N6O3.CH5N.CH4/c35-27-4-2-1-3-26(27)32(53,20-50-21-43-45-47-50)33(36,37)29-11-7-23(17-41-29)22-5-8-24(9-6-22)48-13-15-49(16-14-48)25-10-12-30(42-18-25)51-19-28(44-46-51)31(52)34(38,39)40;1-23(2)24(3,4)38-26(37-23)17-5-7-18(8-6-17)33-11-13-34(14-12-33)19-9-10-21(30-15-19)35-16-20(31-32-35)22(36)25(27,28)29;1-2;/h1-12,17-19,21,31,52-53H,13-16,20H2;5-10,15-16,22,36H,11-14H2,1-4H3;2H2,1H3;1H4
• InChIKey: BOYVNEUJBCVYQM-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 261.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.13
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol?

The IUPAC name of 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol (CID 157417014) is 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol.

What is the SMILES notation for 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol?

The canonical SMILES for 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol is C.CC1(C)OB(c2ccc(N3CCN(c4ccc(-n5cc(C(O)C(F)(F)F)nn5)nc4)CC3)cc2)OC1(C)C.CN.OC(c1cn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cn2)nn1)C(F)(F)F.

What is the InChIKey of 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol?

The InChIKey is BOYVNEUJBCVYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F6N11O2.C25H30BF3N6O3.CH5N.CH4/c35-27-4-2-1-3-26(27)32(53,20-50-21-43-45-47-50)33(36,37)29-11-7-23(17-41-29)22-5-8-24(9-6-22)48-13-15-49(16-14-48)25-10-12-30(42-18-25)51-19-28(44-46-51)31(52)34(38,39)40;1-23(2)24(3,4)38-26(37-23)17-5-7-18(8-6-17)33-11-13-34(14-12-33)19-9-10-21(30-15-19)35-16-20(31-32-35)22(36)25(27,28)29;1-2;/h1-12,17-19,21,31,52-53H,13-16,20H2;5-10,15-16,22,36H,11-14H2,1-4H3;2H2,1H3;1H4.

What are the key properties of 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol?

1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol has a molecular weight of 1315.13 g/mol, XLogP of 7.55, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methanamine;methane;2,2,2-trifluoro-1-[1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]triazol-4-yl]ethanol is sourced from PubChem (CID 157417014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).