2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide

C30H31F2N3O2 — CID 24945548

IUPAC2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide
SMILESC=C(C)CNC(=O)c1c(F)cccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C30H31F2N3O2/c1-19(2)17-33-28(36)27-20(5-4-6-25(27)32)11-13-30(37)14-12-22-15-26-21(16-29(22,30)3)18-34-35(26)24-9-7-23(31)8-10-24/h4-10,15,18,37H,1,11-14,16-17H2,2-3H3,(H,33,36)/t29-,30-/m0/s1
InChIKeyOSHOGUDTDATFEO-KYJUHHDHSA-N
MW503.59 g/mol
LogP5.56
Rot. Bonds7

About 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide (PubChem CID 24945548) has the molecular formula C30H31F2N3O2 and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide.

Molecular Properties

Compound Name2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide
PubChem CID24945548
Molecular FormulaC30H31F2N3O2
Molecular Weight503.59 g/mol
Exact Mass503.24
IUPAC Name2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide
SMILESC=C(C)CNC(=O)c1c(F)cccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C30H31F2N3O2/c1-19(2)17-33-28(36)27-20(5-4-6-25(27)32)11-13-30(37)14-12-22-15-26-21(16-29(22,30)3)18-34-35(26)24-9-7-23(31)8-10-24/h4-10,15,18,37H,1,11-14,16-17H2,2-3H3,(H,33,36)/t29-,30-/m0/s1
InChIKeyOSHOGUDTDATFEO-KYJUHHDHSA-N
XLogP5.56
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide?
The IUPAC name of 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide (CID 24945548) is 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide.
What is the SMILES notation for 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide?
The canonical SMILES for 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide is C=C(C)CNC(=O)c1c(F)cccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide?
The InChIKey is OSHOGUDTDATFEO-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H31F2N3O2/c1-19(2)17-33-28(36)27-20(5-4-6-25(27)32)11-13-30(37)14-12-22-15-26-21(16-29(22,30)3)18-34-35(26)24-9-7-23(31)8-10-24/h4-10,15,18,37H,1,11-14,16-17H2,2-3H3,(H,33,36)/t29-,30-/m0/s1.
What are the key properties of 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide?
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide has a molecular weight of 503.59 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(2-methylprop-2-enyl)benzamide is sourced from PubChem (CID 24945548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).