N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide

C27H25F2N5O3S — CID 76663370

About N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide

N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide (PubChem CID 76663370) has the molecular formula C27H25F2N5O3S and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide
• PubChem CID: 76663370
• Molecular Formula: C27H25F2N5O3S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide
• SMILES: CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(C(=CN)/C=N/C)cc34)c2F)cc1
• InChI: InChI=1S/C27H25F2N5O3S/c1-3-4-16-5-7-19(8-6-16)38(36,37)34-23-10-9-22(28)24(25(23)29)26(35)21-15-33-27-20(21)11-17(14-32-27)18(12-30)13-31-2/h5-15,34H,3-4,30H2,1-2H3,(H,32,33)/b18-12?,31-13+
• InChIKey: ANOLRQLREPGJFG-QAKCOTRTSA-N
• XLogP: 4.83
• TPSA: 130.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide?

The IUPAC name of N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide (CID 76663370) is N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide.

What is the SMILES notation for N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide?

The canonical SMILES for N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(C(=CN)/C=N/C)cc34)c2F)cc1.

What is the InChIKey of N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide?

The InChIKey is ANOLRQLREPGJFG-QAKCOTRTSA-N. The full InChI is InChI=1S/C27H25F2N5O3S/c1-3-4-16-5-7-19(8-6-16)38(36,37)34-23-10-9-22(28)24(25(23)29)26(35)21-15-33-27-20(21)11-17(14-32-27)18(12-30)13-31-2/h5-15,34H,3-4,30H2,1-2H3,(H,32,33)/b18-12?,31-13+.

What are the key properties of N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide?

N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide has a molecular weight of 537.59 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 76663370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).