2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine

C21H16BrFN4 — CID 162687546

IUPAC2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine
SMILESFc1cc(CC2CC2)c2[nH]c(-c3ccnc(Br)c3)c(-c3ccccn3)c2n1
InChIInChI=1S/C21H16BrFN4/c22-16-10-13(6-8-25-16)19-18(15-3-1-2-7-24-15)21-20(27-19)14(9-12-4-5-12)11-17(23)26-21/h1-3,6-8,10-12,27H,4-5,9H2
InChIKeyYSLNQHBSEBCVAD-UHFFFAOYSA-N
MW423.29 g/mol
LogP5.54
Rot. Bonds4

About 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine

2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine (PubChem CID 162687546) has the molecular formula C21H16BrFN4 and a molecular weight of 423.29 g/mol. Its IUPAC name is 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine
PubChem CID162687546
Molecular FormulaC21H16BrFN4
Molecular Weight423.29 g/mol
Exact Mass422.05
IUPAC Name2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine
SMILESFc1cc(CC2CC2)c2[nH]c(-c3ccnc(Br)c3)c(-c3ccccn3)c2n1
InChIInChI=1S/C21H16BrFN4/c22-16-10-13(6-8-25-16)19-18(15-3-1-2-7-24-15)21-20(27-19)14(9-12-4-5-12)11-17(23)26-21/h1-3,6-8,10-12,27H,4-5,9H2
InChIKeyYSLNQHBSEBCVAD-UHFFFAOYSA-N
XLogP5.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.29
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine (CID 162687546) is 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine is Fc1cc(CC2CC2)c2[nH]c(-c3ccnc(Br)c3)c(-c3ccccn3)c2n1.
What is the InChIKey of 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is YSLNQHBSEBCVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4/c22-16-10-13(6-8-25-16)19-18(15-3-1-2-7-24-15)21-20(27-19)14(9-12-4-5-12)11-17(23)26-21/h1-3,6-8,10-12,27H,4-5,9H2.
What are the key properties of 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine?
2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 423.29 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 162687546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).