(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C27H28F2N4O2S — CID 11656415

IUPAC(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCCC2)C1
InChIInChI=1S/C27H28F2N4O2S/c28-22-3-7-24(8-4-22)33-26-15-21-11-14-32(36(34,35)25-9-5-23(29)6-10-25)19-27(21,16-20(26)17-30-33)18-31-12-1-2-13-31/h3-10,15,17H,1-2,11-14,16,18-19H2/t27-/m0/s1
InChIKeyOYLSEWFMYDVUSK-MHZLTWQESA-N
MW510.61 g/mol
LogP4.27
Rot. Bonds5

About (4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11656415) has the molecular formula C27H28F2N4O2S and a molecular weight of 510.61 g/mol. Its IUPAC name is (4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11656415
Molecular FormulaC27H28F2N4O2S
Molecular Weight510.61 g/mol
Exact Mass510.19
IUPAC Name(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCCC2)C1
InChIInChI=1S/C27H28F2N4O2S/c28-22-3-7-24(8-4-22)33-26-15-21-11-14-32(36(34,35)25-9-5-23(29)6-10-25)19-27(21,16-20(26)17-30-33)18-31-12-1-2-13-31/h3-10,15,17H,1-2,11-14,16,18-19H2/t27-/m0/s1
InChIKeyOYLSEWFMYDVUSK-MHZLTWQESA-N
XLogP4.27
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11656415) is (4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is O=S(=O)(c1ccc(F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCCC2)C1.
What is the InChIKey of (4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is OYLSEWFMYDVUSK-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28F2N4O2S/c28-22-3-7-24(8-4-22)33-26-15-21-11-14-32(36(34,35)25-9-5-23(29)6-10-25)19-27(21,16-20(26)17-30-33)18-31-12-1-2-13-31/h3-10,15,17H,1-2,11-14,16,18-19H2/t27-/m0/s1.
What are the key properties of (4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 510.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11656415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).