4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol

C19H12BrF3N4O — CID 59327535

IUPAC4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol
SMILESNC1=NC(c2ccnc(C(F)(F)F)c2)(c2ccc(O)c(Br)c2)c2cccnc21
InChIInChI=1S/C19H12BrF3N4O/c20-13-8-10(3-4-14(13)28)18(11-5-7-25-15(9-11)19(21,22)23)12-2-1-6-26-16(12)17(24)27-18/h1-9,28H,(H2,24,27)
InChIKeyMRWSJLFHWKTJTJ-UHFFFAOYSA-N
MW449.23 g/mol
LogP3.97
Rot. Bonds2

About 4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol

4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol (PubChem CID 59327535) has the molecular formula C19H12BrF3N4O and a molecular weight of 449.23 g/mol. Its IUPAC name is 4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol.

Molecular Properties

Compound Name4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol
PubChem CID59327535
Molecular FormulaC19H12BrF3N4O
Molecular Weight449.23 g/mol
Exact Mass448.01
IUPAC Name4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol
SMILESNC1=NC(c2ccnc(C(F)(F)F)c2)(c2ccc(O)c(Br)c2)c2cccnc21
InChIInChI=1S/C19H12BrF3N4O/c20-13-8-10(3-4-14(13)28)18(11-5-7-25-15(9-11)19(21,22)23)12-2-1-6-26-16(12)17(24)27-18/h1-9,28H,(H2,24,27)
InChIKeyMRWSJLFHWKTJTJ-UHFFFAOYSA-N
XLogP3.97
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.23
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol?
The IUPAC name of 4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol (CID 59327535) is 4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol.
What is the SMILES notation for 4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol?
The canonical SMILES for 4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol is NC1=NC(c2ccnc(C(F)(F)F)c2)(c2ccc(O)c(Br)c2)c2cccnc21.
What is the InChIKey of 4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol?
The InChIKey is MRWSJLFHWKTJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N4O/c20-13-8-10(3-4-14(13)28)18(11-5-7-25-15(9-11)19(21,22)23)12-2-1-6-26-16(12)17(24)27-18/h1-9,28H,(H2,24,27).
What are the key properties of 4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol?
4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol has a molecular weight of 449.23 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-5-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-b]pyridin-5-yl]-2-bromophenol is sourced from PubChem (CID 59327535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).