4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid

C₂₂H₂₅BrN₈O₂ — CID 172799021

About 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid

4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 172799021) has the molecular formula C₂₂H₂₅BrN₈O₂ and a molecular weight of 513.40 g/mol. Its IUPAC name is 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
• PubChem CID: 172799021
• Molecular Formula: C₂₂H₂₅BrN₈O₂
• Molecular Weight: 513.40 g/mol
• Exact Mass: 512.13
• IUPAC Name: 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
• SMILES: Nc1c[nH]c2ncc(Br)c(N3CCC[C@@H](N)C3)c12.O=C(O)c1cnn(Cc2ccncc2)c1
• InChI: InChI=1S/C12H16BrN5.C10H9N3O2/c13-8-4-16-12-10(9(15)5-17-12)11(8)18-3-1-2-7(14)6-18;14-10(15)9-5-12-13(7-9)6-8-1-3-11-4-2-8/h4-5,7H,1-3,6,14-15H2,(H,16,17);1-5,7H,6H2,(H,14,15)/t7-;/m1./s1
• InChIKey: QPHJTKCDTAWPQT-OGFXRTJISA-N
• XLogP: 2.86
• TPSA: 151.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid (CID 172799021) is 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid is Nc1c[nH]c2ncc(Br)c(N3CCC[C@@H](N)C3)c12.O=C(O)c1cnn(Cc2ccncc2)c1.

What is the InChIKey of 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?

The InChIKey is QPHJTKCDTAWPQT-OGFXRTJISA-N. The full InChI is InChI=1S/C12H16BrN5.C10H9N3O2/c13-8-4-16-12-10(9(15)5-17-12)11(8)18-3-1-2-7(14)6-18;14-10(15)9-5-12-13(7-9)6-8-1-3-11-4-2-8/h4-5,7H,1-3,6,14-15H2,(H,16,17);1-5,7H,6H2,(H,14,15)/t7-;/m1./s1.

What are the key properties of 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid?

4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 513.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 172799021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172799021 — identifiers, structure, computed properties (public domain)

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