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]-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

C37H37F4N11O3 — CID 130176760

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]-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cn2)c1=O
InChIInChI=1S/C37H37F4N11O3/c1-3-32(24(2)53)52-35(54)51(23-45-52)34-13-10-29(20-43-34)49-16-14-48(15-17-49)28-8-4-25(5-9-28)26-6-12-33(42-19-26)37(40,41)36(55,21-50-22-44-46-47-50)30-11-7-27(38)18-31(30)39/h4-13,18-20,22-24,32,53,55H,3,14-17,21H2,1-2H3/t24-,32-,36-/m0/s1
InChIKeyOXVMCDBTCPZHLN-DRNDJFPVSA-N
MW759.77 g/mol
LogP4.09
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]-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]-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 130176760) has the molecular formula C37H37F4N11O3 and a molecular weight of 759.77 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]-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]-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
PubChem CID130176760
Molecular FormulaC37H37F4N11O3
Molecular Weight759.77 g/mol
Exact Mass759.30
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]-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cn2)c1=O
InChIInChI=1S/C37H37F4N11O3/c1-3-32(24(2)53)52-35(54)51(23-45-52)34-13-10-29(20-43-34)49-16-14-48(15-17-49)28-8-4-25(5-9-28)26-6-12-33(42-19-26)37(40,41)36(55,21-50-22-44-46-47-50)30-11-7-27(38)18-31(30)39/h4-13,18-20,22-24,32,53,55H,3,14-17,21H2,1-2H3/t24-,32-,36-/m0/s1
InChIKeyOXVMCDBTCPZHLN-DRNDJFPVSA-N
XLogP4.09
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.77
LogP ≤ 54.09
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]-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]-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]-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 130176760) 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]-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]-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]-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cn2)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]-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The InChIKey is OXVMCDBTCPZHLN-DRNDJFPVSA-N. The full InChI is InChI=1S/C37H37F4N11O3/c1-3-32(24(2)53)52-35(54)51(23-45-52)34-13-10-29(20-43-34)49-16-14-48(15-17-49)28-8-4-25(5-9-28)26-6-12-33(42-19-26)37(40,41)36(55,21-50-22-44-46-47-50)30-11-7-27(38)18-31(30)39/h4-13,18-20,22-24,32,53,55H,3,14-17,21H2,1-2H3/t24-,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]-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]-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 759.77 g/mol, XLogP of 4.09, 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]-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 130176760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).