5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine

C32H24BBrF6N4O2 — CID 161099006

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.FC(F)(F)c1ccc(/C=C/c2cnc3[nH]ccc3c2)cc1.OB(O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2.C9H8BF3O2.C7H5BrN2/c17-16(18,19)14-5-3-11(4-6-14)1-2-12-9-13-7-8-20-15(13)21-10-12;11-9(12,13)8-3-1-7(2-4-8)5-6-10(14)15;8-6-3-5-1-2-9-7(5)10-4-6/h1-10H,(H,20,21);1-6,14-15H;1-4H,(H,9,10)/b2-1+;6-5+;
InChIKeyUIEHGEHEDSQMDK-LSXOOTOHSA-N
MW701.27 g/mol
LogP8.81
Rot. Bonds4

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 161099006) has the molecular formula C32H24BBrF6N4O2 and a molecular weight of 701.27 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID161099006
Molecular FormulaC32H24BBrF6N4O2
Molecular Weight701.27 g/mol
Exact Mass700.11
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.FC(F)(F)c1ccc(/C=C/c2cnc3[nH]ccc3c2)cc1.OB(O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2.C9H8BF3O2.C7H5BrN2/c17-16(18,19)14-5-3-11(4-6-14)1-2-12-9-13-7-8-20-15(13)21-10-12;11-9(12,13)8-3-1-7(2-4-8)5-6-10(14)15;8-6-3-5-1-2-9-7(5)10-4-6/h1-10H,(H,20,21);1-6,14-15H;1-4H,(H,9,10)/b2-1+;6-5+;
InChIKeyUIEHGEHEDSQMDK-LSXOOTOHSA-N
XLogP8.81
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.27
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
7-Azaindolium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
CID 16748038
6-bromo-2-[4-[3-(trifluoromethyl)pyridin-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine
CID 11697420
6-Amino-5-bromo-3-(4-pyridyl)-2-(4-fluorophenyl)-7-aza-indole
CID 18175227
N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine
CID 44538741
5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-vinyl]-pyridin-2-yl-(4-trifluoromethyl-benzyl)-amine
CID 57619253
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
CID 57619297
5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-ethyl]-pyridin-2-yl-(4-trifluoromethyl-benzyl)-amine
CID 57619339
5-[bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 58086270
5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoro-pyridin-2-ylamine
CID 58259494
3-bromo-5-[2-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 59137310
N-[(3-bromo-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
CID 67201828

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine (CID 161099006) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine is Brc1cnc2[nH]ccc2c1.FC(F)(F)c1ccc(/C=C/c2cnc3[nH]ccc3c2)cc1.OB(O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is UIEHGEHEDSQMDK-LSXOOTOHSA-N. The full InChI is InChI=1S/C16H11F3N2.C9H8BF3O2.C7H5BrN2/c17-16(18,19)14-5-3-11(4-6-14)1-2-12-9-13-7-8-20-15(13)21-10-12;11-9(12,13)8-3-1-7(2-4-8)5-6-10(14)15;8-6-3-5-1-2-9-7(5)10-4-6/h1-10H,(H,20,21);1-6,14-15H;1-4H,(H,9,10)/b2-1+;6-5+;.
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine?
5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 701.27 g/mol, XLogP of 8.81, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid;5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 161099006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).