4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile

C20H12F4N4O — CID 24959099

IUPAC4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c[nH]1
InChIInChI=1S/C20H12F4N4O/c21-15-2-4-17(5-3-15)28-18-6-1-13(7-12(18)10-27-28)19(29,20(22,23)24)14-8-16(9-25)26-11-14/h1-8,10-11,26,29H
InChIKeyRGXDZPPJDREFGB-UHFFFAOYSA-N
MW400.34 g/mol
LogP4.16
Rot. Bonds3

About 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile

4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile (PubChem CID 24959099) has the molecular formula C20H12F4N4O and a molecular weight of 400.34 g/mol. Its IUPAC name is 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile
PubChem CID24959099
Molecular FormulaC20H12F4N4O
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c[nH]1
InChIInChI=1S/C20H12F4N4O/c21-15-2-4-17(5-3-15)28-18-6-1-13(7-12(18)10-27-28)19(29,20(22,23)24)14-8-16(9-25)26-11-14/h1-8,10-11,26,29H
InChIKeyRGXDZPPJDREFGB-UHFFFAOYSA-N
XLogP4.16
TPSA77.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile (CID 24959099) is 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile is N#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c[nH]1.
What is the InChIKey of 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is RGXDZPPJDREFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O/c21-15-2-4-17(5-3-15)28-18-6-1-13(7-12(18)10-27-28)19(29,20(22,23)24)14-8-16(9-25)26-11-14/h1-8,10-11,26,29H.
What are the key properties of 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile?
4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 400.34 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 24959099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).