1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol

C16H13BrF2N2O — CID 135371864

IUPAC1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol
SMILESCn1ccc2nc(C(O)Cc3cc(F)cc(F)c3)c(Br)cc21
InChIInChI=1S/C16H13BrF2N2O/c1-21-3-2-13-14(21)8-12(17)16(20-13)15(22)6-9-4-10(18)7-11(19)5-9/h2-5,7-8,15,22H,6H2,1H3
InChIKeyHPVGMIJLFJIOAW-UHFFFAOYSA-N
MW367.19 g/mol
LogP3.89
Rot. Bonds3

About 1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol

1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol (PubChem CID 135371864) has the molecular formula C16H13BrF2N2O and a molecular weight of 367.19 g/mol. Its IUPAC name is 1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol.

Molecular Properties

Compound Name1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol
PubChem CID135371864
Molecular FormulaC16H13BrF2N2O
Molecular Weight367.19 g/mol
Exact Mass366.02
IUPAC Name1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol
SMILESCn1ccc2nc(C(O)Cc3cc(F)cc(F)c3)c(Br)cc21
InChIInChI=1S/C16H13BrF2N2O/c1-21-3-2-13-14(21)8-12(17)16(20-13)15(22)6-9-4-10(18)7-11(19)5-9/h2-5,7-8,15,22H,6H2,1H3
InChIKeyHPVGMIJLFJIOAW-UHFFFAOYSA-N
XLogP3.89
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol?
The IUPAC name of 1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol (CID 135371864) is 1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol.
What is the SMILES notation for 1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol?
The canonical SMILES for 1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol is Cn1ccc2nc(C(O)Cc3cc(F)cc(F)c3)c(Br)cc21.
What is the InChIKey of 1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol?
The InChIKey is HPVGMIJLFJIOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N2O/c1-21-3-2-13-14(21)8-12(17)16(20-13)15(22)6-9-4-10(18)7-11(19)5-9/h2-5,7-8,15,22H,6H2,1H3.
What are the key properties of 1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol?
1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol has a molecular weight of 367.19 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanol is sourced from PubChem (CID 135371864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).