bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid

C48H38F8N8O6 — CID 164976266

IUPACbis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cc(C(F)(F)F)ccn1)[C@@]12CNCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2.O=C(c1cc(C(F)(F)F)ccn1)[C@@]12CNCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIInChI=1S/2C23H18F4N4O.C2H2O4/c2*24-17-1-3-18(4-2-17)31-20-10-15-5-7-28-13-22(15,11-14(20)12-30-31)21(32)19-9-16(6-8-29-19)23(25,26)27;3-1(4)2(5)6/h2*1-4,6,8-10,12,28H,5,7,11,13H2;(H,3,4)(H,5,6)/t2*22-;/m00./s1
InChIKeyJLMLEZWSHKWPPA-VRCDMBAWSA-N
MW974.87 g/mol
LogP7.61
Rot. Bonds6

About bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid

bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid (PubChem CID 164976266) has the molecular formula C48H38F8N8O6 and a molecular weight of 974.87 g/mol. Its IUPAC name is bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid.

Molecular Properties

Compound Namebis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid
PubChem CID164976266
Molecular FormulaC48H38F8N8O6
Molecular Weight974.87 g/mol
Exact Mass974.28
IUPAC Namebis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cc(C(F)(F)F)ccn1)[C@@]12CNCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2.O=C(c1cc(C(F)(F)F)ccn1)[C@@]12CNCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIInChI=1S/2C23H18F4N4O.C2H2O4/c2*24-17-1-3-18(4-2-17)31-20-10-15-5-7-28-13-22(15,11-14(20)12-30-31)21(32)19-9-16(6-8-29-19)23(25,26)27;3-1(4)2(5)6/h2*1-4,6,8-10,12,28H,5,7,11,13H2;(H,3,4)(H,5,6)/t2*22-;/m00./s1
InChIKeyJLMLEZWSHKWPPA-VRCDMBAWSA-N
XLogP7.61
TPSA194.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.87
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid?
The IUPAC name of bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid (CID 164976266) is bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid.
What is the SMILES notation for bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid?
The canonical SMILES for bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid is O=C(O)C(=O)O.O=C(c1cc(C(F)(F)F)ccn1)[C@@]12CNCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2.O=C(c1cc(C(F)(F)F)ccn1)[C@@]12CNCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2.
What is the InChIKey of bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid?
The InChIKey is JLMLEZWSHKWPPA-VRCDMBAWSA-N. The full InChI is InChI=1S/2C23H18F4N4O.C2H2O4/c2*24-17-1-3-18(4-2-17)31-20-10-15-5-7-28-13-22(15,11-14(20)12-30-31)21(32)19-9-16(6-8-29-19)23(25,26)27;3-1(4)2(5)6/h2*1-4,6,8-10,12,28H,5,7,11,13H2;(H,3,4)(H,5,6)/t2*22-;/m00./s1.
What are the key properties of bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid?
bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid has a molecular weight of 974.87 g/mol, XLogP of 7.61, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(4aR)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone);oxalic acid is sourced from PubChem (CID 164976266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).