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

C31H24F3N9O — CID 137411196

IUPAC6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@]5(O)Cn6nnnc6-c6cc(F)ccc65)nc4)cc3)CC2)nc1
InChIInChI=1S/C31H24F3N9O/c32-23-5-8-26-25(15-23)29-38-39-40-43(29)19-30(26,44)31(33,34)27-9-4-22(18-36-27)21-2-6-24(7-3-21)41-11-13-42(14-12-41)28-10-1-20(16-35)17-37-28/h1-10,15,17-18,44H,11-14,19H2/t30-/m0/s1
InChIKeyPYHQLPCVJGOGLZ-PMERELPUSA-N
MW595.59 g/mol
LogP4.13
Rot. Bonds5

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

6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 137411196) has the molecular formula C31H24F3N9O and a molecular weight of 595.59 g/mol. Its IUPAC name is 6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID137411196
Molecular FormulaC31H24F3N9O
Molecular Weight595.59 g/mol
Exact Mass595.21
IUPAC Name6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@]5(O)Cn6nnnc6-c6cc(F)ccc65)nc4)cc3)CC2)nc1
InChIInChI=1S/C31H24F3N9O/c32-23-5-8-26-25(15-23)29-38-39-40-43(29)19-30(26,44)31(33,34)27-9-4-22(18-36-27)21-2-6-24(7-3-21)41-11-13-42(14-12-41)28-10-1-20(16-35)17-37-28/h1-10,15,17-18,44H,11-14,19H2/t30-/m0/s1
InChIKeyPYHQLPCVJGOGLZ-PMERELPUSA-N
XLogP4.13
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 137411196) is 6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@]5(O)Cn6nnnc6-c6cc(F)ccc65)nc4)cc3)CC2)nc1.
What is the InChIKey of 6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PYHQLPCVJGOGLZ-PMERELPUSA-N. The full InChI is InChI=1S/C31H24F3N9O/c32-23-5-8-26-25(15-23)29-38-39-40-43(29)19-30(26,44)31(33,34)27-9-4-22(18-36-27)21-2-6-24(7-3-21)41-11-13-42(14-12-41)28-10-1-20(16-35)17-37-28/h1-10,15,17-18,44H,11-14,19H2/t30-/m0/s1.
What are the key properties of 6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 595.59 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[6-[difluoro-[(6R)-9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl]methyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137411196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).