3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide

C27H28FN3O2 — CID 71460130

IUPAC3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1
InChIInChI=1S/C27H28FN3O2/c1-26-16-20-17-30-31(23-8-6-22(28)7-9-23)24(20)15-21(26)11-13-27(26,33)12-10-18-4-3-5-19(14-18)25(32)29-2/h3-9,14-15,17,33H,10-13,16H2,1-2H3,(H,29,32)/t26-,27-/m0/s1
InChIKeyUTRSLGXBKJOIRA-SVBPBHIXSA-N
MW445.54 g/mol
LogP4.47
Rot. Bonds5

About 3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide

3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide (PubChem CID 71460130) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
PubChem CID71460130
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1
InChIInChI=1S/C27H28FN3O2/c1-26-16-20-17-30-31(23-8-6-22(28)7-9-23)24(20)15-21(26)11-13-27(26,33)12-10-18-4-3-5-19(14-18)25(32)29-2/h3-9,14-15,17,33H,10-13,16H2,1-2H3,(H,29,32)/t26-,27-/m0/s1
InChIKeyUTRSLGXBKJOIRA-SVBPBHIXSA-N
XLogP4.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide (CID 71460130) is 3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide is CNC(=O)c1cccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1.
What is the InChIKey of 3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide?
The InChIKey is UTRSLGXBKJOIRA-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-26-16-20-17-30-31(23-8-6-22(28)7-9-23)24(20)15-21(26)11-13-27(26,33)12-10-18-4-3-5-19(14-18)25(32)29-2/h3-9,14-15,17,33H,10-13,16H2,1-2H3,(H,29,32)/t26-,27-/m0/s1.
What are the key properties of 3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide?
3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide has a molecular weight of 445.54 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aS,5S)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 71460130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).