2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol

C29H21F4N5O — CID 24962742

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(-c3ccn[nH]3)cc21
InChIInChI=1S/C29H21F4N5O/c1-2-13-37-17-24(23-9-3-18(15-27(23)37)25-11-12-34-36-25)28(39,29(31,32)33)20-4-10-26-19(14-20)16-35-38(26)22-7-5-21(30)6-8-22/h2-12,14-17,39H,1,13H2,(H,34,36)
InChIKeyXEGNCYLWAUJTTL-UHFFFAOYSA-N
MW531.51 g/mol
LogP6.49
Rot. Bonds6

About 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol (PubChem CID 24962742) has the molecular formula C29H21F4N5O and a molecular weight of 531.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol
PubChem CID24962742
Molecular FormulaC29H21F4N5O
Molecular Weight531.51 g/mol
Exact Mass531.17
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(-c3ccn[nH]3)cc21
InChIInChI=1S/C29H21F4N5O/c1-2-13-37-17-24(23-9-3-18(15-27(23)37)25-11-12-34-36-25)28(39,29(31,32)33)20-4-10-26-19(14-20)16-35-38(26)22-7-5-21(30)6-8-22/h2-12,14-17,39H,1,13H2,(H,34,36)
InChIKeyXEGNCYLWAUJTTL-UHFFFAOYSA-N
XLogP6.49
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol (CID 24962742) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol is C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(-c3ccn[nH]3)cc21.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol?
The InChIKey is XEGNCYLWAUJTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N5O/c1-2-13-37-17-24(23-9-3-18(15-27(23)37)25-11-12-34-36-25)28(39,29(31,32)33)20-4-10-26-19(14-20)16-35-38(26)22-7-5-21(30)6-8-22/h2-12,14-17,39H,1,13H2,(H,34,36).
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol has a molecular weight of 531.51 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-prop-2-enyl-6-(1H-pyrazol-5-yl)indol-3-yl]ethanol is sourced from PubChem (CID 24962742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).