4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile

C32H24F4N8O — CID 163916473

IUPAC4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@]5(O)Cn6nnnc6-c6cc(F)ccc65)nc4)cc3)CC2)cc1F
InChIInChI=1S/C32H24F4N8O/c33-23-5-9-27-26(15-23)30-39-40-41-44(30)19-31(27,45)32(35,36)29-10-4-22(18-38-29)20-1-6-24(7-2-20)42-11-13-43(14-12-42)25-8-3-21(17-37)28(34)16-25/h1-10,15-16,18,45H,11-14,19H2/t31-/m0/s1
InChIKeyQWRRNHMCAILSBG-HKBQPEDESA-N
MW612.59 g/mol
LogP4.87
Rot. Bonds5

About 4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile

4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile (PubChem CID 163916473) has the molecular formula C32H24F4N8O and a molecular weight of 612.59 g/mol. Its IUPAC name is 4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile
PubChem CID163916473
Molecular FormulaC32H24F4N8O
Molecular Weight612.59 g/mol
Exact Mass612.20
IUPAC Name4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@]5(O)Cn6nnnc6-c6cc(F)ccc65)nc4)cc3)CC2)cc1F
InChIInChI=1S/C32H24F4N8O/c33-23-5-9-27-26(15-23)30-39-40-41-44(30)19-31(27,45)32(35,36)29-10-4-22(18-38-29)20-1-6-24(7-2-20)42-11-13-43(14-12-42)25-8-3-21(17-37)28(34)16-25/h1-10,15-16,18,45H,11-14,19H2/t31-/m0/s1
InChIKeyQWRRNHMCAILSBG-HKBQPEDESA-N
XLogP4.87
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile (CID 163916473) is 4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile is N#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@]5(O)Cn6nnnc6-c6cc(F)ccc65)nc4)cc3)CC2)cc1F.
What is the InChIKey of 4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile?
The InChIKey is QWRRNHMCAILSBG-HKBQPEDESA-N. The full InChI is InChI=1S/C32H24F4N8O/c33-23-5-9-27-26(15-23)30-39-40-41-44(30)19-31(27,45)32(35,36)29-10-4-22(18-38-29)20-1-6-24(7-2-20)42-11-13-43(14-12-42)25-8-3-21(17-37)28(34)16-25/h1-10,15-16,18,45H,11-14,19H2/t31-/m0/s1.
What are the key properties of 4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile?
4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile has a molecular weight of 612.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 163916473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).