N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

C26H31N5O4S — CID 154633394

About N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 154633394) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
• PubChem CID: 154633394
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
• SMILES: CCCS(=O)(=O)N1CCN(C(=O)Cc2ccc(-c3cc(N(C=O)C4CC4)nc4[nH]ccc34)cc2)CC1
• InChI: InChI=1S/C26H31N5O4S/c1-2-15-36(34,35)30-13-11-29(12-14-30)25(33)16-19-3-5-20(6-4-19)23-17-24(31(18-32)21-7-8-21)28-26-22(23)9-10-27-26/h3-6,9-10,17-18,21H,2,7-8,11-16H2,1H3,(H,27,28)
• InChIKey: BQPQBJVUSDWRCL-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The IUPAC name of N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 154633394) is N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

What is the SMILES notation for N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The canonical SMILES for N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is CCCS(=O)(=O)N1CCN(C(=O)Cc2ccc(-c3cc(N(C=O)C4CC4)nc4[nH]ccc34)cc2)CC1.

What is the InChIKey of N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The InChIKey is BQPQBJVUSDWRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-2-15-36(34,35)30-13-11-29(12-14-30)25(33)16-19-3-5-20(6-4-19)23-17-24(31(18-32)21-7-8-21)28-26-22(23)9-10-27-26/h3-6,9-10,17-18,21H,2,7-8,11-16H2,1H3,(H,27,28).

What are the key properties of N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 509.63 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 154633394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).