2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C37H37F4N9O — CID 137407334

IUPAC2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESCC(C)(C)Cc1nc2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2[nH]1
InChIInChI=1S/C37H37F4N9O/c1-35(2,3)20-34-44-31-12-10-28(19-32(31)45-34)49-16-14-48(15-17-49)27-8-4-24(5-9-27)25-6-13-33(42-21-25)37(40,41)36(51,22-50-23-43-46-47-50)29-11-7-26(38)18-30(29)39/h4-13,18-19,21,23,51H,14-17,20,22H2,1-3H3,(H,44,45)
InChIKeyBHNJSLWRKQUHGT-UHFFFAOYSA-N
MW699.76 g/mol
LogP6.48
Rot. Bonds9

About 2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 137407334) has the molecular formula C37H37F4N9O and a molecular weight of 699.76 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID137407334
Molecular FormulaC37H37F4N9O
Molecular Weight699.76 g/mol
Exact Mass699.31
IUPAC Name2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESCC(C)(C)Cc1nc2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2[nH]1
InChIInChI=1S/C37H37F4N9O/c1-35(2,3)20-34-44-31-12-10-28(19-32(31)45-34)49-16-14-48(15-17-49)27-8-4-24(5-9-27)25-6-13-33(42-21-25)37(40,41)36(51,22-50-23-43-46-47-50)29-11-7-26(38)18-30(29)39/h4-13,18-19,21,23,51H,14-17,20,22H2,1-3H3,(H,44,45)
InChIKeyBHNJSLWRKQUHGT-UHFFFAOYSA-N
XLogP6.48
TPSA111.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 137407334) is 2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is CC(C)(C)Cc1nc2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2[nH]1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is BHNJSLWRKQUHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F4N9O/c1-35(2,3)20-34-44-31-12-10-28(19-32(31)45-34)49-16-14-48(15-17-49)27-8-4-24(5-9-27)25-6-13-33(42-21-25)37(40,41)36(51,22-50-23-43-46-47-50)29-11-7-26(38)18-30(29)39/h4-13,18-19,21,23,51H,14-17,20,22H2,1-3H3,(H,44,45).
What are the key properties of 2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 699.76 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[5-[4-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 137407334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).