N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C26H22F2N4O4S — CID 118641841

About N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 118641841) has the molecular formula C26H22F2N4O4S and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
• PubChem CID: 118641841
• Molecular Formula: C26H22F2N4O4S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.13
• IUPAC Name: N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)CCC)c4F)c3c2)c1
• InChI: InChI=1S/C26H22F2N4O4S/c1-3-10-37(35,36)32-21-9-8-20(27)23(24(21)28)25(34)19-14-30-26-18(19)12-16(13-29-26)15-6-5-7-17(11-15)31-22(33)4-2/h4-9,11-14,32H,2-3,10H2,1H3,(H,29,30)(H,31,33)
• InChIKey: BWARVDLHQAQAFA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 121.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 118641841) is N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)CCC)c4F)c3c2)c1.

What is the InChIKey of N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The InChIKey is BWARVDLHQAQAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O4S/c1-3-10-37(35,36)32-21-9-8-20(27)23(24(21)28)25(34)19-14-30-26-18(19)12-16(13-29-26)15-6-5-7-17(11-15)31-22(33)4-2/h4-9,11-14,32H,2-3,10H2,1H3,(H,29,30)(H,31,33).

What are the key properties of N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 524.55 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118641841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).