N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C29H33N7O2 — CID 170634779

About N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 170634779) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 170634779
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: Cc1ccc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnc2[nH]c(-c3cnn(C)c3)cc2c1
• InChI: InChI=1S/C29H33N7O2/c1-18-3-6-20(28(37)30-9-10-36-16-19-4-7-24(36)8-5-19)12-25(18)34-29(38)22-11-21-13-26(33-27(21)31-14-22)23-15-32-35(2)17-23/h3,6,11-15,17,19,24H,4-5,7-10,16H2,1-2H3,(H,30,37)(H,31,33)(H,34,38)
• InChIKey: WFJJKOMZSNIMTA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 107.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 170634779) is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is Cc1ccc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnc2[nH]c(-c3cnn(C)c3)cc2c1.

What is the InChIKey of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is WFJJKOMZSNIMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-18-3-6-20(28(37)30-9-10-36-16-19-4-7-24(36)8-5-19)12-25(18)34-29(38)22-11-21-13-26(33-27(21)31-14-22)23-15-32-35(2)17-23/h3,6,11-15,17,19,24H,4-5,7-10,16H2,1-2H3,(H,30,37)(H,31,33)(H,34,38).

What are the key properties of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 170634779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).