[1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate

C22H23BrN8O2 — CID 129110858

About [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate

[1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate (PubChem CID 129110858) has the molecular formula C22H23BrN8O2 and a molecular weight of 511.38 g/mol. Its IUPAC name is [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
• PubChem CID: 129110858
• Molecular Formula: C22H23BrN8O2
• Molecular Weight: 511.38 g/mol
• Exact Mass: 510.11
• IUPAC Name: [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
• SMILES: N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)Oc4cnn(Cc5cccnc5)c4)c23)C1
• InChI: InChI=1S/C22H23BrN8O2/c23-17-9-26-21-19(20(17)30-6-2-4-15(24)12-30)18(10-27-21)29-22(32)33-16-8-28-31(13-16)11-14-3-1-5-25-7-14/h1,3,5,7-10,13,15H,2,4,6,11-12,24H2,(H,26,27)(H,29,32)/t15-/m1/s1
• InChIKey: YHPDMWTVBGSKSE-OAHLLOKOSA-N
• XLogP: 3.50
• TPSA: 126.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?

The IUPAC name of [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate (CID 129110858) is [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate.

What is the SMILES notation for [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?

The canonical SMILES for [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate is N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)Oc4cnn(Cc5cccnc5)c4)c23)C1.

What is the InChIKey of [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?

The InChIKey is YHPDMWTVBGSKSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23BrN8O2/c23-17-9-26-21-19(20(17)30-6-2-4-15(24)12-30)18(10-27-21)29-22(32)33-16-8-28-31(13-16)11-14-3-1-5-25-7-14/h1,3,5,7-10,13,15H,2,4,6,11-12,24H2,(H,26,27)(H,29,32)/t15-/m1/s1.

What are the key properties of [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?

[1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate has a molecular weight of 511.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(pyridin-3-ylmethyl)pyrazol-4-yl] N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate is sourced from PubChem (CID 129110858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).