tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C22H26BrN5O2 — CID 19614005

IUPACtert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCN(c3ccc(Br)cn3)CC2)c2cccnc21
InChIInChI=1S/C22H26BrN5O2/c1-22(2,3)30-21(29)28-15-16(18-5-4-8-24-20(18)28)14-26-9-11-27(12-10-26)19-7-6-17(23)13-25-19/h4-8,13,15H,9-12,14H2,1-3H3
InChIKeyHFHCXJBRAOBARZ-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 19614005) has the molecular formula C22H26BrN5O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID19614005
Molecular FormulaC22H26BrN5O2
Molecular Weight472.39 g/mol
Exact Mass471.13
IUPAC Nametert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCN(c3ccc(Br)cn3)CC2)c2cccnc21
InChIInChI=1S/C22H26BrN5O2/c1-22(2,3)30-21(29)28-15-16(18-5-4-8-24-20(18)28)14-26-9-11-27(12-10-26)19-7-6-17(23)13-25-19/h4-8,13,15H,9-12,14H2,1-3H3
InChIKeyHFHCXJBRAOBARZ-UHFFFAOYSA-N
XLogP4.30
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 19614005) is tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(CN2CCN(c3ccc(Br)cn3)CC2)c2cccnc21.
What is the InChIKey of tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is HFHCXJBRAOBARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O2/c1-22(2,3)30-21(29)28-15-16(18-5-4-8-24-20(18)28)14-26-9-11-27(12-10-26)19-7-6-17(23)13-25-19/h4-8,13,15H,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 472.39 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 19614005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).