1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one

C58H58BrF6N13O3 — CID 157165129

About 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one

1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 157165129) has the molecular formula C58H58BrF6N13O3 and a molecular weight of 1179.08 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one
• PubChem CID: 157165129
• Molecular Formula: C58H58BrF6N13O3
• Molecular Weight: 1179.08 g/mol
• Exact Mass: 1177.39
• IUPAC Name: 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one
• SMILES: CC[C@@H](C(C)C)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnc(C)n6)c6cccc(F)c6)nc5)cc4)CC3)cc2)c1=O.Cc1ncn(CC(O)(c2cccc(F)c2)C(F)(F)c2ccc(Br)cn2)n1
• InChI: InChI=1S/C41H44F3N9O2.C17H14BrF3N4O/c1-5-37(28(2)3)53-39(54)52(27-47-53)36-16-14-35(15-17-36)50-21-19-49(20-22-50)34-12-9-30(10-13-34)31-11-18-38(45-24-31)41(43,44)40(55,25-51-26-46-29(4)48-51)32-7-6-8-33(42)23-32;1-11-23-10-25(24-11)9-16(26,12-3-2-4-14(19)7-12)17(20,21)15-6-5-13(18)8-22-15/h6-18,23-24,26-28,37,55H,5,19-22,25H2,1-4H3;2-8,10,26H,9H2,1H3/t37-,40?;/m0./s1
• InChIKey: AMUYSYUZFJJCJY-DUXBCWGYSA-N
• XLogP: 10.31
• TPSA: 173.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.08
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one?

The IUPAC name of 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one (CID 157165129) is 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one.

What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one?

The canonical SMILES for 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H](C(C)C)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnc(C)n6)c6cccc(F)c6)nc5)cc4)CC3)cc2)c1=O.Cc1ncn(CC(O)(c2cccc(F)c2)C(F)(F)c2ccc(Br)cn2)n1.

What is the InChIKey of 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one?

The InChIKey is AMUYSYUZFJJCJY-DUXBCWGYSA-N. The full InChI is InChI=1S/C41H44F3N9O2.C17H14BrF3N4O/c1-5-37(28(2)3)53-39(54)52(27-47-53)36-16-14-35(15-17-36)50-21-19-49(20-22-50)34-12-9-30(10-13-34)31-11-18-38(45-24-31)41(43,44)40(55,25-51-26-46-29(4)48-51)32-7-6-8-33(42)23-32;1-11-23-10-25(24-11)9-16(26,12-3-2-4-14(19)7-12)17(20,21)15-6-5-13(18)8-22-15/h6-18,23-24,26-28,37,55H,5,19-22,25H2,1-4H3;2-8,10,26H,9H2,1H3/t37-,40?;/m0./s1.

What are the key properties of 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one?

1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 1179.08 g/mol, XLogP of 10.31, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(3-fluorophenyl)-3-(3-methyl-1,2,4-triazol-1-yl)propan-2-ol;4-[4-[4-[4-[6-[1,1-difluoro-2-(3-fluorophenyl)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-2-methylpentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 157165129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).