4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid

C64H75BF5N15O5S — CID 158088280

IUPAC4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid
SMILESC.CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O.CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)CC3)cc2)c1=O.FS
InChIInChI=1S/C36H34F4N10O2.C27H36BN5O3.CH4.FHS/c1-24(2)50-34(51)49(23-43-50)30-11-9-29(10-12-30)47-17-15-46(16-18-47)28-7-3-25(4-8-28)26-5-14-33(41-20-26)36(39,40)35(52,21-48-22-42-44-45-48)31-13-6-27(37)19-32(31)38;1-20(2)33-25(34)32(19-29-33)24-13-11-23(12-14-24)31-17-15-30(16-18-31)22-9-7-21(8-10-22)28-35-26(3,4)27(5,6)36-28;;1-2/h3-14,19-20,22-24,52H,15-18,21H2,1-2H3;7-14,19-20H,15-18H2,1-6H3;1H4;2H/t35-;;;/m0.../s1
InChIKeyFNTXQKRYTVHCHR-BQNGKSNWSA-N
MW1272.27 g/mol
LogP9.63
Rot. Bonds15

About 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid

4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid (PubChem CID 158088280) has the molecular formula C64H75BF5N15O5S and a molecular weight of 1272.27 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid.

Molecular Properties

Compound Name4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid
PubChem CID158088280
Molecular FormulaC64H75BF5N15O5S
Molecular Weight1272.27 g/mol
Exact Mass1271.58
IUPAC Name4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid
SMILESC.CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O.CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)CC3)cc2)c1=O.FS
InChIInChI=1S/C36H34F4N10O2.C27H36BN5O3.CH4.FHS/c1-24(2)50-34(51)49(23-43-50)30-11-9-29(10-12-30)47-17-15-46(16-18-47)28-7-3-25(4-8-28)26-5-14-33(41-20-26)36(39,40)35(52,21-48-22-42-44-45-48)31-13-6-27(37)19-32(31)38;1-20(2)33-25(34)32(19-29-33)24-13-11-23(12-14-24)31-17-15-30(16-18-31)22-9-7-21(8-10-22)28-35-26(3,4)27(5,6)36-28;;1-2/h3-14,19-20,22-24,52H,15-18,21H2,1-2H3;7-14,19-20H,15-18H2,1-6H3;1H4;2H/t35-;;;/m0.../s1
InChIKeyFNTXQKRYTVHCHR-BQNGKSNWSA-N
XLogP9.63
TPSA187.78 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.27
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one
CID 137407470
4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxy-4-methylpentan-3-yl)-1,2,4-triazol-3-one
CID 137407287
4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
CID 137407122
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoro-1-[1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]triazol-4-yl]ethanol
CID 158093101
4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
CID 137407362
4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-one
CID 137407248
4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 137407242
4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
CID 137411343
4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one
CID 137407270
4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-phenylmethoxypentan-3-yl)-1,2,4-triazol-3-one
CID 146221597
1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 137407397

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid?
The IUPAC name of 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid (CID 158088280) is 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid.
What is the SMILES notation for 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid?
The canonical SMILES for 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid is C.CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O.CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)CC3)cc2)c1=O.FS.
What is the InChIKey of 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid?
The InChIKey is FNTXQKRYTVHCHR-BQNGKSNWSA-N. The full InChI is InChI=1S/C36H34F4N10O2.C27H36BN5O3.CH4.FHS/c1-24(2)50-34(51)49(23-43-50)30-11-9-29(10-12-30)47-17-15-46(16-18-47)28-7-3-25(4-8-28)26-5-14-33(41-20-26)36(39,40)35(52,21-48-22-42-44-45-48)31-13-6-27(37)19-32(31)38;1-20(2)33-25(34)32(19-29-33)24-13-11-23(12-14-24)31-17-15-30(16-18-31)22-9-7-21(8-10-22)28-35-26(3,4)27(5,6)36-28;;1-2/h3-14,19-20,22-24,52H,15-18,21H2,1-2H3;7-14,19-20H,15-18H2,1-6H3;1H4;2H/t35-;;;/m0.../s1.
What are the key properties of 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid?
4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid has a molecular weight of 1272.27 g/mol, XLogP of 9.63, 15 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one;methane;2-propan-2-yl-4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;thiohypofluorous acid is sourced from PubChem (CID 158088280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).