4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one

C44H44F3N11O3 — CID 142747139

IUPAC4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one
SMILESCC[C@@H]([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@@](C)(c6ccc(F)cc6)n6nn[nH]c6=O)nc5)cc4)CC3)cn2)c1=O
InChIInChI=1S/C44H44F3N11O3/c1-4-38(30(2)61-28-31-8-6-5-7-9-31)57-42(60)56(29-50-57)40-21-19-37(27-49-40)55-24-22-54(23-25-55)36-17-10-32(11-18-36)33-12-20-39(48-26-33)44(46,47)43(3,58-41(59)51-52-53-58)34-13-15-35(45)16-14-34/h5-21,26-27,29-30,38H,4,22-25,28H2,1-3H3,(H,51,53,59)/t30-,38-,43+/m0/s1
InChIKeyKZOHCEMIGDFMCA-UVCOUUFISA-N
MW831.90 g/mol
LogP6.35
Rot. Bonds14

About 4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one

4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one (PubChem CID 142747139) has the molecular formula C44H44F3N11O3 and a molecular weight of 831.90 g/mol. Its IUPAC name is 4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one
PubChem CID142747139
Molecular FormulaC44H44F3N11O3
Molecular Weight831.90 g/mol
Exact Mass831.36
IUPAC Name4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one
SMILESCC[C@@H]([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@@](C)(c6ccc(F)cc6)n6nn[nH]c6=O)nc5)cc4)CC3)cn2)c1=O
InChIInChI=1S/C44H44F3N11O3/c1-4-38(30(2)61-28-31-8-6-5-7-9-31)57-42(60)56(29-50-57)40-21-19-37(27-49-40)55-24-22-54(23-25-55)36-17-10-32(11-18-36)33-12-20-39(48-26-33)44(46,47)43(3,58-41(59)51-52-53-58)34-13-15-35(45)16-14-34/h5-21,26-27,29-30,38H,4,22-25,28H2,1-3H3,(H,51,53,59)/t30-,38-,43+/m0/s1
InChIKeyKZOHCEMIGDFMCA-UVCOUUFISA-N
XLogP6.35
TPSA144.88 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.90
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one?
The IUPAC name of 4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one (CID 142747139) is 4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one is CC[C@@H]([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@@](C)(c6ccc(F)cc6)n6nn[nH]c6=O)nc5)cc4)CC3)cn2)c1=O.
What is the InChIKey of 4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one?
The InChIKey is KZOHCEMIGDFMCA-UVCOUUFISA-N. The full InChI is InChI=1S/C44H44F3N11O3/c1-4-38(30(2)61-28-31-8-6-5-7-9-31)57-42(60)56(29-50-57)40-21-19-37(27-49-40)55-24-22-54(23-25-55)36-17-10-32(11-18-36)33-12-20-39(48-26-33)44(46,47)43(3,58-41(59)51-52-53-58)34-13-15-35(45)16-14-34/h5-21,26-27,29-30,38H,4,22-25,28H2,1-3H3,(H,51,53,59)/t30-,38-,43+/m0/s1.
What are the key properties of 4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one?
4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one has a molecular weight of 831.90 g/mol, XLogP of 6.35, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-[4-[4-[6-[5-oxo-1-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-4-yl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-yl]-1H-tetrazol-5-one is sourced from PubChem (CID 142747139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).