3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide

C12H15N3O — CID 160742550

IUPAC3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)(C)c1cnc2c(c1)C(C(N)=O)=NC2
InChIInChI=1S/C12H15N3O/c1-12(2,3)7-4-8-9(14-5-7)6-15-10(8)11(13)16/h4-5H,6H2,1-3H3,(H2,13,16)
InChIKeyRVTUIAPMGZDVSE-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.17
Rot. Bonds1

About 3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide

3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide (PubChem CID 160742550) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide
PubChem CID160742550
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)(C)c1cnc2c(c1)C(C(N)=O)=NC2
InChIInChI=1S/C12H15N3O/c1-12(2,3)7-4-8-9(14-5-7)6-15-10(8)11(13)16/h4-5H,6H2,1-3H3,(H2,13,16)
InChIKeyRVTUIAPMGZDVSE-UHFFFAOYSA-N
XLogP1.17
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide (CID 160742550) is 3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide is CC(C)(C)c1cnc2c(c1)C(C(N)=O)=NC2.
What is the InChIKey of 3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is RVTUIAPMGZDVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12(2,3)7-4-8-9(14-5-7)6-15-10(8)11(13)16/h4-5H,6H2,1-3H3,(H2,13,16).
What are the key properties of 3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide?
3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 217.27 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 160742550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).