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

C33H27F3N8O — CID 137411341

IUPAC4-[4-[[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(C(F)(F)[C@]5(O)Cn6nnnc6-c6cc(F)ccc65)nc4)cc3)CC2)cc1
InChIInChI=1S/C33H27F3N8O/c34-26-8-11-29-28(17-26)31-39-40-41-44(31)21-32(29,45)33(35,36)30-12-7-25(19-38-30)24-5-1-23(2-6-24)20-42-13-15-43(16-14-42)27-9-3-22(18-37)4-10-27/h1-12,17,19,45H,13-16,20-21H2/t32-/m0/s1
InChIKeyKLECVQDYKCNXHX-YTTGMZPUSA-N
MW608.63 g/mol
LogP4.73
Rot. Bonds6

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

4-[4-[[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 137411341) has the molecular formula C33H27F3N8O and a molecular weight of 608.63 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]methyl]piperazin-1-yl]benzonitrile.

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]methyl]piperazin-1-yl]benzonitrile
PubChem CID137411341
Molecular FormulaC33H27F3N8O
Molecular Weight608.63 g/mol
Exact Mass608.23
IUPAC Name4-[4-[[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(C(F)(F)[C@]5(O)Cn6nnnc6-c6cc(F)ccc65)nc4)cc3)CC2)cc1
InChIInChI=1S/C33H27F3N8O/c34-26-8-11-29-28(17-26)31-39-40-41-44(31)21-32(29,45)33(35,36)30-12-7-25(19-38-30)24-5-1-23(2-6-24)20-42-13-15-43(16-14-42)27-9-3-22(18-37)4-10-27/h1-12,17,19,45H,13-16,20-21H2/t32-/m0/s1
InChIKeyKLECVQDYKCNXHX-YTTGMZPUSA-N
XLogP4.73
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.63
LogP ≤ 54.73
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]methyl]piperazin-1-yl]benzonitrile with MolForge

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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]methyl]piperazin-1-yl]benzonitrile?
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]methyl]piperazin-1-yl]benzonitrile (CID 137411341) is 4-[4-[[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile.
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]methyl]piperazin-1-yl]benzonitrile?
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]methyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(C(F)(F)[C@]5(O)Cn6nnnc6-c6cc(F)ccc65)nc4)cc3)CC2)cc1.
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]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is KLECVQDYKCNXHX-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H27F3N8O/c34-26-8-11-29-28(17-26)31-39-40-41-44(31)21-32(29,45)33(35,36)30-12-7-25(19-38-30)24-5-1-23(2-6-24)20-42-13-15-43(16-14-42)27-9-3-22(18-37)4-10-27/h1-12,17,19,45H,13-16,20-21H2/t32-/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]methyl]piperazin-1-yl]benzonitrile?
4-[4-[[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 608.63 g/mol, XLogP of 4.73, 6 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]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 137411341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).