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

C25H29N5O4S — CID 154633743

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

N-cyclopropyl-N-[4-[4-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 154633743) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[4-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-[4-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
• PubChem CID: 154633743
• Molecular Formula: C25H29N5O4S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.19
• IUPAC Name: N-cyclopropyl-N-[4-[4-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
• SMILES: CCS(=O)(=O)N1CCN(C(=O)Cc2ccc(-c3cc(N(C=O)C4CC4)nc4[nH]ccc34)cc2)CC1
• InChI: InChI=1S/C25H29N5O4S/c1-2-35(33,34)29-13-11-28(12-14-29)24(32)15-18-3-5-19(6-4-18)22-16-23(30(17-31)20-7-8-20)27-25-21(22)9-10-26-25/h3-6,9-10,16-17,20H,2,7-8,11-15H2,1H3,(H,26,27)
• InChIKey: QBJJRQFIHJAPJL-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	2.39
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-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The IUPAC name of N-cyclopropyl-N-[4-[4-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 154633743) is N-cyclopropyl-N-[4-[4-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

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

The canonical SMILES for N-cyclopropyl-N-[4-[4-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is CCS(=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-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The InChIKey is QBJJRQFIHJAPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-2-35(33,34)29-13-11-28(12-14-29)24(32)15-18-3-5-19(6-4-18)22-16-23(30(17-31)20-7-8-20)27-25-21(22)9-10-26-25/h3-6,9-10,16-17,20H,2,7-8,11-15H2,1H3,(H,26,27).

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

N-cyclopropyl-N-[4-[4-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 495.61 g/mol, XLogP of 2.39, 8 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-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 154633743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).