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

C29H32FN3O2 — CID 59612754

IUPAC2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide
SMILESCCNC(=O)CC1=CC=CC=C1CC[C@@]2(CCC3=CC4=C(C[C@@]32C)C=NN4C5=CC=C(C=C5)F)O
InChIInChI=1S/C29H32FN3O2/c1-3-31-27(34)16-21-7-5-4-6-20(21)12-14-29(35)15-13-23-17-26-22(18-28(23,29)2)19-32-33(26)25-10-8-24(30)9-11-25/h4-11,17,19,35H,3,12-16,18H2,1-2H3,(H,31,34)/t28-,29-/m0/s1
InChIKeyQOLXOGKKSIPQIY-VMPREFPWSA-N
MW473.60 g/mol
LogP4.50
Rot. Bonds7

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

2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide (PubChem CID 59612754) has the molecular formula C29H32FN3O2 and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide
PubChem CID59612754
Molecular FormulaC29H32FN3O2
Molecular Weight473.60 g/mol
Exact Mass473.25
IUPAC Name2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide
SMILESCCNC(=O)CC1=CC=CC=C1CC[C@@]2(CCC3=CC4=C(C[C@@]32C)C=NN4C5=CC=C(C=C5)F)O
InChIInChI=1S/C29H32FN3O2/c1-3-31-27(34)16-21-7-5-4-6-20(21)12-14-29(35)15-13-23-17-26-22(18-28(23,29)2)19-32-33(26)25-10-8-24(30)9-11-25/h4-11,17,19,35H,3,12-16,18H2,1-2H3,(H,31,34)/t28-,29-/m0/s1
InChIKeyQOLXOGKKSIPQIY-VMPREFPWSA-N
XLogP4.50
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity797

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide?
The IUPAC name of 2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide (CID 59612754) is 2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide.
What is the SMILES notation for 2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide?
The canonical SMILES for 2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide is CCNC(=O)CC1=CC=CC=C1CC[C@@]2(CCC3=CC4=C(C[C@@]32C)C=NN4C5=CC=C(C=C5)F)O.
What is the InChIKey of 2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide?
The InChIKey is QOLXOGKKSIPQIY-VMPREFPWSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-3-31-27(34)16-21-7-5-4-6-20(21)12-14-29(35)15-13-23-17-26-22(18-28(23,29)2)19-32-33(26)25-10-8-24(30)9-11-25/h4-11,17,19,35H,3,12-16,18H2,1-2H3,(H,31,34)/t28-,29-/m0/s1.
What are the key properties of 2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide?
2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide has a molecular weight of 473.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide is sourced from PubChem (CID 59612754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).