2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol

C28H32FN3O — CID 15605294

IUPAC2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CC(O)c1ccccc1CN1CCCC1
InChIInChI=1S/C28H32FN3O/c1-20-15-26-22(18-30-32(26)24-11-9-23(29)10-12-24)16-28(20,2)17-27(33)25-8-4-3-7-21(25)19-31-13-5-6-14-31/h3-4,7-12,15,18,27,33H,5-6,13-14,16-17,19H2,1-2H3/t27?,28-/m1/s1
InChIKeyIJDQSPIHZIZKQF-PLYLYKGUSA-N
MW445.58 g/mol
LogP5.70
Rot. Bonds6

About 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol

2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol (PubChem CID 15605294) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol
PubChem CID15605294
Molecular FormulaC28H32FN3O
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CC(O)c1ccccc1CN1CCCC1
InChIInChI=1S/C28H32FN3O/c1-20-15-26-22(18-30-32(26)24-11-9-23(29)10-12-24)16-28(20,2)17-27(33)25-8-4-3-7-21(25)19-31-13-5-6-14-31/h3-4,7-12,15,18,27,33H,5-6,13-14,16-17,19H2,1-2H3/t27?,28-/m1/s1
InChIKeyIJDQSPIHZIZKQF-PLYLYKGUSA-N
XLogP5.70
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol?
The IUPAC name of 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol (CID 15605294) is 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol.
What is the SMILES notation for 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol?
The canonical SMILES for 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol is CC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CC(O)c1ccccc1CN1CCCC1.
What is the InChIKey of 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol?
The InChIKey is IJDQSPIHZIZKQF-PLYLYKGUSA-N. The full InChI is InChI=1S/C28H32FN3O/c1-20-15-26-22(18-30-32(26)24-11-9-23(29)10-12-24)16-28(20,2)17-27(33)25-8-4-3-7-21(25)19-31-13-5-6-14-31/h3-4,7-12,15,18,27,33H,5-6,13-14,16-17,19H2,1-2H3/t27?,28-/m1/s1.
What are the key properties of 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol?
2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol has a molecular weight of 445.58 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol is sourced from PubChem (CID 15605294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).