1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C27H25F2N5O2S — CID 58333307

IUPAC1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCn1cnc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C27H25F2N5O2S/c1-32-16-26(30-18-32)37(35,36)33-11-10-21-12-25-20(15-31-34(25)24-8-6-23(29)7-9-24)14-27(21,17-33)13-19-2-4-22(28)5-3-19/h2-9,12,15-16,18H,10-11,13-14,17H2,1H3
InChIKeyKPLNQVBWFGLNAY-UHFFFAOYSA-N
MW521.59 g/mol
LogP4.15
Rot. Bonds5

About 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 58333307) has the molecular formula C27H25F2N5O2S and a molecular weight of 521.59 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID58333307
Molecular FormulaC27H25F2N5O2S
Molecular Weight521.59 g/mol
Exact Mass521.17
IUPAC Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCn1cnc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C27H25F2N5O2S/c1-32-16-26(30-18-32)37(35,36)33-11-10-21-12-25-20(15-31-34(25)24-8-6-23(29)7-9-24)14-27(21,17-33)13-19-2-4-22(28)5-3-19/h2-9,12,15-16,18H,10-11,13-14,17H2,1H3
InChIKeyKPLNQVBWFGLNAY-UHFFFAOYSA-N
XLogP4.15
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 58333307) is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is Cn1cnc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is KPLNQVBWFGLNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O2S/c1-32-16-26(30-18-32)37(35,36)33-11-10-21-12-25-20(15-31-34(25)24-8-6-23(29)7-9-24)14-27(21,17-33)13-19-2-4-22(28)5-3-19/h2-9,12,15-16,18H,10-11,13-14,17H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 521.59 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(1-methylimidazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 58333307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).