6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol

C33H27F6N7O2 — CID 149146571

IUPAC6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol
SMILESOC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C5(O)Cn6nnnc6-c6ccc(F)cc65)nc4)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C33H27F6N7O2/c34-23-6-11-26-27(17-23)31(48,19-46-30(26)41-42-43-46)32(35,36)28-12-5-22(18-40-28)20-1-7-24(8-2-20)44-13-15-45(16-14-44)25-9-3-21(4-10-25)29(47)33(37,38)39/h1-12,17-18,29,47-48H,13-16,19H2
InChIKeyRKPBQTNXBSOBJF-UHFFFAOYSA-N
MW667.61 g/mol
LogP5.46
Rot. Bonds6

About 6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol

6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol (PubChem CID 149146571) has the molecular formula C33H27F6N7O2 and a molecular weight of 667.61 g/mol. Its IUPAC name is 6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol.

Molecular Properties

Compound Name6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol
PubChem CID149146571
Molecular FormulaC33H27F6N7O2
Molecular Weight667.61 g/mol
Exact Mass667.21
IUPAC Name6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol
SMILESOC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C5(O)Cn6nnnc6-c6ccc(F)cc65)nc4)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C33H27F6N7O2/c34-23-6-11-26-27(17-23)31(48,19-46-30(26)41-42-43-46)32(35,36)28-12-5-22(18-40-28)20-1-7-24(8-2-20)44-13-15-45(16-14-44)25-9-3-21(4-10-25)29(47)33(37,38)39/h1-12,17-18,29,47-48H,13-16,19H2
InChIKeyRKPBQTNXBSOBJF-UHFFFAOYSA-N
XLogP5.46
TPSA103.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.61
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol?
The IUPAC name of 6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol (CID 149146571) is 6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol.
What is the SMILES notation for 6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol?
The canonical SMILES for 6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol is OC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C5(O)Cn6nnnc6-c6ccc(F)cc65)nc4)cc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of 6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol?
The InChIKey is RKPBQTNXBSOBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F6N7O2/c34-23-6-11-26-27(17-23)31(48,19-46-30(26)41-42-43-46)32(35,36)28-12-5-22(18-40-28)20-1-7-24(8-2-20)44-13-15-45(16-14-44)25-9-3-21(4-10-25)29(47)33(37,38)39/h1-12,17-18,29,47-48H,13-16,19H2.
What are the key properties of 6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol?
6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol has a molecular weight of 667.61 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]methyl]-8-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol is sourced from PubChem (CID 149146571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).