(2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol

C38H38F4N10O2 — CID 137407178

IUPAC(2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol
SMILESCC[C@@H]([C@H](C)O)n1cnc(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)n1
InChIInChI=1S/C38H38F4N10O2/c1-3-34(25(2)53)52-23-44-36(46-52)27-6-12-31(13-7-27)50-18-16-49(17-19-50)30-10-4-26(5-11-30)28-8-15-35(43-21-28)38(41,42)37(54,22-51-24-45-47-48-51)32-14-9-29(39)20-33(32)40/h4-15,20-21,23-25,34,53-54H,3,16-19,22H2,1-2H3/t25-,34-,37?/m0/s1
InChIKeyBMAWLPCELFDSGS-VIXUBKAHSA-N
MW742.78 g/mol
LogP5.61
Rot. Bonds12

About (2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol

(2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol (PubChem CID 137407178) has the molecular formula C38H38F4N10O2 and a molecular weight of 742.78 g/mol. Its IUPAC name is (2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol
PubChem CID137407178
Molecular FormulaC38H38F4N10O2
Molecular Weight742.78 g/mol
Exact Mass742.31
IUPAC Name(2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol
SMILESCC[C@@H]([C@H](C)O)n1cnc(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)n1
InChIInChI=1S/C38H38F4N10O2/c1-3-34(25(2)53)52-23-44-36(46-52)27-6-12-31(13-7-27)50-18-16-49(17-19-50)30-10-4-26(5-11-30)28-8-15-35(43-21-28)38(41,42)37(54,22-51-24-45-47-48-51)32-14-9-29(39)20-33(32)40/h4-15,20-21,23-25,34,53-54H,3,16-19,22H2,1-2H3/t25-,34-,37?/m0/s1
InChIKeyBMAWLPCELFDSGS-VIXUBKAHSA-N
XLogP5.61
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.78
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol?
The IUPAC name of (2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol (CID 137407178) is (2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol.
What is the SMILES notation for (2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol?
The canonical SMILES for (2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol is CC[C@@H]([C@H](C)O)n1cnc(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)n1.
What is the InChIKey of (2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol?
The InChIKey is BMAWLPCELFDSGS-VIXUBKAHSA-N. The full InChI is InChI=1S/C38H38F4N10O2/c1-3-34(25(2)53)52-23-44-36(46-52)27-6-12-31(13-7-27)50-18-16-49(17-19-50)30-10-4-26(5-11-30)28-8-15-35(43-21-28)38(41,42)37(54,22-51-24-45-47-48-51)32-14-9-29(39)20-33(32)40/h4-15,20-21,23-25,34,53-54H,3,16-19,22H2,1-2H3/t25-,34-,37?/m0/s1.
What are the key properties of (2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol?
(2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol has a molecular weight of 742.78 g/mol, XLogP of 5.61, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[3-[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]-1,2,4-triazol-1-yl]pentan-2-ol is sourced from PubChem (CID 137407178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).