[(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate

C38H40F3N10O6P — CID 130176773

IUPAC[(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate
SMILESCC[C@@H]([C@H](C)OP(=O)(O)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C38H40F3N10O6P/c1-3-34(26(2)57-58(54,55)56)51-36(52)50(25-44-51)31-15-13-30(14-16-31)48-20-18-47(19-21-48)29-11-8-27(9-12-29)28-10-17-35(42-22-28)38(40,41)37(53,23-49-24-43-45-46-49)32-6-4-5-7-33(32)39/h4-17,22,24-26,34,53H,3,18-21,23H2,1-2H3,(H2,54,55,56)/t26-,34-,37?/m0/s1
InChIKeyMQSLALNNSQXWLP-UYFNCFDGSA-N
MW820.77 g/mol
LogP4.68
Rot. Bonds14

About [(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate

[(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate (PubChem CID 130176773) has the molecular formula C38H40F3N10O6P and a molecular weight of 820.77 g/mol. Its IUPAC name is [(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate
PubChem CID130176773
Molecular FormulaC38H40F3N10O6P
Molecular Weight820.77 g/mol
Exact Mass820.28
IUPAC Name[(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate
SMILESCC[C@@H]([C@H](C)OP(=O)(O)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C38H40F3N10O6P/c1-3-34(26(2)57-58(54,55)56)51-36(52)50(25-44-51)31-15-13-30(14-16-31)48-20-18-47(19-21-48)29-11-8-27(9-12-29)28-10-17-35(42-22-28)38(40,41)37(53,23-49-24-43-45-46-49)32-6-4-5-7-33(32)39/h4-17,22,24-26,34,53H,3,18-21,23H2,1-2H3,(H2,54,55,56)/t26-,34-,37?/m0/s1
InChIKeyMQSLALNNSQXWLP-UYFNCFDGSA-N
XLogP4.68
TPSA189.78 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.77
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate (CID 130176773) is [(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate is CC[C@@H]([C@H](C)OP(=O)(O)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O.
What is the InChIKey of [(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate?
The InChIKey is MQSLALNNSQXWLP-UYFNCFDGSA-N. The full InChI is InChI=1S/C38H40F3N10O6P/c1-3-34(26(2)57-58(54,55)56)51-36(52)50(25-44-51)31-15-13-30(14-16-31)48-20-18-47(19-21-48)29-11-8-27(9-12-29)28-10-17-35(42-22-28)38(40,41)37(53,23-49-24-43-45-46-49)32-6-4-5-7-33(32)39/h4-17,22,24-26,34,53H,3,18-21,23H2,1-2H3,(H2,54,55,56)/t26-,34-,37?/m0/s1.
What are the key properties of [(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate?
[(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate has a molecular weight of 820.77 g/mol, XLogP of 4.68, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[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]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 130176773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).