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

C27H28FN3O3 — CID 24945047

IUPAC2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-methoxybenzamide
SMILESCOc1cccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1C(N)=O
InChIInChI=1S/C27H28FN3O3/c1-26-15-18-16-30-31(21-8-6-20(28)7-9-21)22(18)14-19(26)11-13-27(26,33)12-10-17-4-3-5-23(34-2)24(17)25(29)32/h3-9,14,16,33H,10-13,15H2,1-2H3,(H2,29,32)/t26-,27-/m0/s1
InChIKeyJVHRVMXKUXCHGP-SVBPBHIXSA-N
MW461.54 g/mol
LogP4.22
Rot. Bonds6

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

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-methoxybenzamide (PubChem CID 24945047) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 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-methoxybenzamide.

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-methoxybenzamide
PubChem CID24945047
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-methoxybenzamide
SMILESCOc1cccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1C(N)=O
InChIInChI=1S/C27H28FN3O3/c1-26-15-18-16-30-31(21-8-6-20(28)7-9-21)22(18)14-19(26)11-13-27(26,33)12-10-17-4-3-5-23(34-2)24(17)25(29)32/h3-9,14,16,33H,10-13,15H2,1-2H3,(H2,29,32)/t26-,27-/m0/s1
InChIKeyJVHRVMXKUXCHGP-SVBPBHIXSA-N
XLogP4.22
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methoxybenzamide?
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-methoxybenzamide (CID 24945047) is 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-methoxybenzamide.
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-methoxybenzamide?
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-methoxybenzamide is COc1cccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1C(N)=O.
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-methoxybenzamide?
The InChIKey is JVHRVMXKUXCHGP-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-26-15-18-16-30-31(21-8-6-20(28)7-9-21)22(18)14-19(26)11-13-27(26,33)12-10-17-4-3-5-23(34-2)24(17)25(29)32/h3-9,14,16,33H,10-13,15H2,1-2H3,(H2,29,32)/t26-,27-/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-methoxybenzamide?
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-methoxybenzamide has a molecular weight of 461.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-methoxybenzamide is sourced from PubChem (CID 24945047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).