N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide

C16H22BrN5O2 — CID 58195557

IUPACN-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1c[nH]c2ncc(Br)c(N3CCCC(C)(N)C3)c12
InChIInChI=1S/C16H22BrN5O2/c1-16(18)4-3-5-22(9-16)14-10(17)6-19-15-13(14)11(7-20-15)21-12(23)8-24-2/h6-7H,3-5,8-9,18H2,1-2H3,(H,19,20)(H,21,23)
InChIKeyGEYMAAFJXNDRCT-UHFFFAOYSA-N
MW396.29 g/mol
LogP2.23
Rot. Bonds4

About N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide

N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide (PubChem CID 58195557) has the molecular formula C16H22BrN5O2 and a molecular weight of 396.29 g/mol. Its IUPAC name is N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide
PubChem CID58195557
Molecular FormulaC16H22BrN5O2
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC NameN-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1c[nH]c2ncc(Br)c(N3CCCC(C)(N)C3)c12
InChIInChI=1S/C16H22BrN5O2/c1-16(18)4-3-5-22(9-16)14-10(17)6-19-15-13(14)11(7-20-15)21-12(23)8-24-2/h6-7H,3-5,8-9,18H2,1-2H3,(H,19,20)(H,21,23)
InChIKeyGEYMAAFJXNDRCT-UHFFFAOYSA-N
XLogP2.23
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide (CID 58195557) is N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide is COCC(=O)Nc1c[nH]c2ncc(Br)c(N3CCCC(C)(N)C3)c12.
What is the InChIKey of N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide?
The InChIKey is GEYMAAFJXNDRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2/c1-16(18)4-3-5-22(9-16)14-10(17)6-19-15-13(14)11(7-20-15)21-12(23)8-24-2/h6-7H,3-5,8-9,18H2,1-2H3,(H,19,20)(H,21,23).
What are the key properties of N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide?
N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide has a molecular weight of 396.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-3-methylpiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 58195557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).