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

C26H25F2N3O2 — CID 71452929

IUPAC2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-3-fluorobenzamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1c(F)cccc1C(N)=O
InChIInChI=1S/C26H25F2N3O2/c1-25-14-16-15-30-31(19-7-5-18(27)6-8-19)23(16)13-17(25)9-11-26(25,33)12-10-20-21(24(29)32)3-2-4-22(20)28/h2-8,13,15,33H,9-12,14H2,1H3,(H2,29,32)/t25-,26+/m0/s1
InChIKeyRXKOONOMKQNYFS-IZZNHLLZSA-N
MW449.50 g/mol
LogP4.35
Rot. Bonds5

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

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-3-fluorobenzamide (PubChem CID 71452929) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 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]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-3-fluorobenzamide
PubChem CID71452929
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Name2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-3-fluorobenzamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1c(F)cccc1C(N)=O
InChIInChI=1S/C26H25F2N3O2/c1-25-14-16-15-30-31(19-7-5-18(27)6-8-19)23(16)13-17(25)9-11-26(25,33)12-10-20-21(24(29)32)3-2-4-22(20)28/h2-8,13,15,33H,9-12,14H2,1H3,(H2,29,32)/t25-,26+/m0/s1
InChIKeyRXKOONOMKQNYFS-IZZNHLLZSA-N
XLogP4.35
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-3-fluorobenzamide?
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]-3-fluorobenzamide (CID 71452929) is 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-3-fluorobenzamide.
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]-3-fluorobenzamide?
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]-3-fluorobenzamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1c(F)cccc1C(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]-3-fluorobenzamide?
The InChIKey is RXKOONOMKQNYFS-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-25-14-16-15-30-31(19-7-5-18(27)6-8-19)23(16)13-17(25)9-11-26(25,33)12-10-20-21(24(29)32)3-2-4-22(20)28/h2-8,13,15,33H,9-12,14H2,1H3,(H2,29,32)/t25-,26+/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]-3-fluorobenzamide?
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-3-fluorobenzamide has a molecular weight of 449.50 g/mol, XLogP of 4.35, 5 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]-3-fluorobenzamide is sourced from PubChem (CID 71452929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).