2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol

C21H14F3N5O — CID 24958726

IUPAC2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol
SMILESOC(c1cnc2c(cnn2-c2ccccc2)c1)(c1c[nH]c2ncccc12)C(F)(F)F
InChIInChI=1S/C21H14F3N5O/c22-21(23,24)20(30,17-12-26-18-16(17)7-4-8-25-18)14-9-13-10-28-29(19(13)27-11-14)15-5-2-1-3-6-15/h1-12,30H,(H,25,26)
InChIKeyLKCLBABVDZBRCQ-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.09
Rot. Bonds3

About 2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol

2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol (PubChem CID 24958726) has the molecular formula C21H14F3N5O and a molecular weight of 409.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol
PubChem CID24958726
Molecular FormulaC21H14F3N5O
Molecular Weight409.37 g/mol
Exact Mass409.12
IUPAC Name2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol
SMILESOC(c1cnc2c(cnn2-c2ccccc2)c1)(c1c[nH]c2ncccc12)C(F)(F)F
InChIInChI=1S/C21H14F3N5O/c22-21(23,24)20(30,17-12-26-18-16(17)7-4-8-25-18)14-9-13-10-28-29(19(13)27-11-14)15-5-2-1-3-6-15/h1-12,30H,(H,25,26)
InChIKeyLKCLBABVDZBRCQ-UHFFFAOYSA-N
XLogP4.09
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol (CID 24958726) is 2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol is OC(c1cnc2c(cnn2-c2ccccc2)c1)(c1c[nH]c2ncccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
The InChIKey is LKCLBABVDZBRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O/c22-21(23,24)20(30,17-12-26-18-16(17)7-4-8-25-18)14-9-13-10-28-29(19(13)27-11-14)15-5-2-1-3-6-15/h1-12,30H,(H,25,26).
What are the key properties of 2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol has a molecular weight of 409.37 g/mol, XLogP of 4.09, 3 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-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol is sourced from PubChem (CID 24958726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).