4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

C37H36F5N11O3 — CID 130176765

IUPAC4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ncc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2F)c1=O
InChIInChI=1S/C37H36F5N11O3/c1-3-32(23(2)54)53-35(55)52(22-46-53)34-31(40)17-28(19-44-34)50-14-12-49(13-15-50)27-8-4-24(5-9-27)25-6-11-33(43-18-25)37(41,42)36(56,20-51-21-45-47-48-51)29-10-7-26(38)16-30(29)39/h4-11,16-19,21-23,32,54,56H,3,12-15,20H2,1-2H3/t23-,32-,36-/m0/s1
InChIKeyCEROVLRNVNHCEI-ALENRHNPSA-N
MW777.76 g/mol
LogP4.23
Rot. Bonds12

About 4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 130176765) has the molecular formula C37H36F5N11O3 and a molecular weight of 777.76 g/mol. Its IUPAC name is 4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
PubChem CID130176765
Molecular FormulaC37H36F5N11O3
Molecular Weight777.76 g/mol
Exact Mass777.29
IUPAC Name4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ncc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2F)c1=O
InChIInChI=1S/C37H36F5N11O3/c1-3-32(23(2)54)53-35(55)52(22-46-53)34-31(40)17-28(19-44-34)50-14-12-49(13-15-50)27-8-4-24(5-9-27)25-6-11-33(43-18-25)37(41,42)36(56,20-51-21-45-47-48-51)29-10-7-26(38)16-30(29)39/h4-11,16-19,21-23,32,54,56H,3,12-15,20H2,1-2H3/t23-,32-,36-/m0/s1
InChIKeyCEROVLRNVNHCEI-ALENRHNPSA-N
XLogP4.23
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.76
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 130176765) is 4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)O)n1ncn(-c2ncc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2F)c1=O.
What is the InChIKey of 4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The InChIKey is CEROVLRNVNHCEI-ALENRHNPSA-N. The full InChI is InChI=1S/C37H36F5N11O3/c1-3-32(23(2)54)53-35(55)52(22-46-53)34-31(40)17-28(19-44-34)50-14-12-49(13-15-50)27-8-4-24(5-9-27)25-6-11-33(43-18-25)37(41,42)36(56,20-51-21-45-47-48-51)29-10-7-26(38)16-30(29)39/h4-11,16-19,21-23,32,54,56H,3,12-15,20H2,1-2H3/t23-,32-,36-/m0/s1.
What are the key properties of 4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 777.76 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 130176765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).