5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine

C18H20BrN5 — CID 86708176

IUPAC5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine
SMILESCCc1cnc(N2CCC(n3ccc4cc(Br)ncc43)CC2)nc1
InChIInChI=1S/C18H20BrN5/c1-2-13-10-21-18(22-11-13)23-6-4-15(5-7-23)24-8-3-14-9-17(19)20-12-16(14)24/h3,8-12,15H,2,4-7H2,1H3
InChIKeyMXSNXYITECWMBX-UHFFFAOYSA-N
MW386.30 g/mol
LogP3.99
Rot. Bonds3

About 5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine

5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine (PubChem CID 86708176) has the molecular formula C18H20BrN5 and a molecular weight of 386.30 g/mol. Its IUPAC name is 5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine
PubChem CID86708176
Molecular FormulaC18H20BrN5
Molecular Weight386.30 g/mol
Exact Mass385.09
IUPAC Name5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine
SMILESCCc1cnc(N2CCC(n3ccc4cc(Br)ncc43)CC2)nc1
InChIInChI=1S/C18H20BrN5/c1-2-13-10-21-18(22-11-13)23-6-4-15(5-7-23)24-8-3-14-9-17(19)20-12-16(14)24/h3,8-12,15H,2,4-7H2,1H3
InChIKeyMXSNXYITECWMBX-UHFFFAOYSA-N
XLogP3.99
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine?
The IUPAC name of 5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine (CID 86708176) is 5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine is CCc1cnc(N2CCC(n3ccc4cc(Br)ncc43)CC2)nc1.
What is the InChIKey of 5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine?
The InChIKey is MXSNXYITECWMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5/c1-2-13-10-21-18(22-11-13)23-6-4-15(5-7-23)24-8-3-14-9-17(19)20-12-16(14)24/h3,8-12,15H,2,4-7H2,1H3.
What are the key properties of 5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine?
5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine has a molecular weight of 386.30 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 86708176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).