(4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole

C27H30F2N4O3S — CID 59612849

IUPAC(4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole
SMILESCN(C)S(=O)(=O)Nc1ccc(F)cc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C27H30F2N4O3S/c1-26-16-19-17-30-33(23-7-4-21(28)5-8-23)25(19)15-20(26)11-13-27(26,34)12-10-18-14-22(29)6-9-24(18)31-37(35,36)32(2)3/h4-9,14-15,17,31,34H,10-13,16H2,1-3H3/t26-,27-/m0/s1
InChIKeyLAJZPXNSNVOFLN-SVBPBHIXSA-N
MW528.63 g/mol
LogP4.47
Rot. Bonds7

About (4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole

(4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole (PubChem CID 59612849) has the molecular formula C27H30F2N4O3S and a molecular weight of 528.63 g/mol. Its IUPAC name is (4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole.

Molecular Properties

Compound Name(4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole
PubChem CID59612849
Molecular FormulaC27H30F2N4O3S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC Name(4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole
SMILESCN(C)S(=O)(=O)Nc1ccc(F)cc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C27H30F2N4O3S/c1-26-16-19-17-30-33(23-7-4-21(28)5-8-23)25(19)15-20(26)11-13-27(26,34)12-10-18-14-22(29)6-9-24(18)31-37(35,36)32(2)3/h4-9,14-15,17,31,34H,10-13,16H2,1-3H3/t26-,27-/m0/s1
InChIKeyLAJZPXNSNVOFLN-SVBPBHIXSA-N
XLogP4.47
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole?
The IUPAC name of (4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole (CID 59612849) is (4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole.
What is the SMILES notation for (4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole?
The canonical SMILES for (4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole is CN(C)S(=O)(=O)Nc1ccc(F)cc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of (4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole?
The InChIKey is LAJZPXNSNVOFLN-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H30F2N4O3S/c1-26-16-19-17-30-33(23-7-4-21(28)5-8-23)25(19)15-20(26)11-13-27(26,34)12-10-18-14-22(29)6-9-24(18)31-37(35,36)32(2)3/h4-9,14-15,17,31,34H,10-13,16H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of (4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole?
(4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole has a molecular weight of 528.63 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-5-[2-[2-(dimethylsulfamoylamino)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole is sourced from PubChem (CID 59612849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).