[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone

C28H21F3N4O3S — CID 72547975

IUPAC[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C28H21F3N4O3S/c29-20-4-6-21(7-5-20)35-26-13-19-10-12-34(39(37,38)22-8-9-23(30)24(31)14-22)17-28(19,15-18(26)16-33-35)27(36)25-3-1-2-11-32-25/h1-9,11,13-14,16H,10,12,15,17H2/t28-/m0/s1
InChIKeyGJEYPXYKCVXQTL-NDEPHWFRSA-N
MW550.56 g/mol
LogP4.59
Rot. Bonds5

About [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone

[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (PubChem CID 72547975) has the molecular formula C28H21F3N4O3S and a molecular weight of 550.56 g/mol. Its IUPAC name is [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
PubChem CID72547975
Molecular FormulaC28H21F3N4O3S
Molecular Weight550.56 g/mol
Exact Mass550.13
IUPAC Name[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C28H21F3N4O3S/c29-20-4-6-21(7-5-20)35-26-13-19-10-12-34(39(37,38)22-8-9-23(30)24(31)14-22)17-28(19,15-18(26)16-33-35)27(36)25-3-1-2-11-32-25/h1-9,11,13-14,16H,10,12,15,17H2/t28-/m0/s1
InChIKeyGJEYPXYKCVXQTL-NDEPHWFRSA-N
XLogP4.59
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (CID 72547975) is [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2.
What is the InChIKey of [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The InChIKey is GJEYPXYKCVXQTL-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H21F3N4O3S/c29-20-4-6-21(7-5-20)35-26-13-19-10-12-34(39(37,38)22-8-9-23(30)24(31)14-22)17-28(19,15-18(26)16-33-35)27(36)25-3-1-2-11-32-25/h1-9,11,13-14,16H,10,12,15,17H2/t28-/m0/s1.
What are the key properties of [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 550.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 72547975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).