3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide

C60H60F6N12O14S3 — CID 158096531

About 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide

3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide (PubChem CID 158096531) has the molecular formula C60H60F6N12O14S3 and a molecular weight of 1383.40 g/mol. Its IUPAC name is 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide.

Molecular Properties

• Compound Name: 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide
• PubChem CID: 158096531
• Molecular Formula: C60H60F6N12O14S3
• Molecular Weight: 1383.40 g/mol
• Exact Mass: 1382.34
• IUPAC Name: 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C(=O)N(C)C)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C(=O)NOC)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(CCC(=O)NOC)cc23)c1F
• InChI: InChI=1S/C21H22F2N4O5S.C20H20F2N4O4S.C19H18F2N4O5S/c1-3-8-33(30,31)27-16-6-5-15(22)18(19(16)23)20(29)14-11-25-21-13(14)9-12(10-24-21)4-7-17(28)26-32-2;1-4-7-31(29,30)25-15-6-5-14(21)16(17(15)22)18(27)13-10-24-19-12(13)8-11(9-23-19)20(28)26(2)3;1-3-6-31(28,29)25-14-5-4-13(20)15(16(14)21)17(26)12-9-23-18-11(12)7-10(8-22-18)19(27)24-30-2/h5-6,9-11,27H,3-4,7-8H2,1-2H3,(H,24,25)(H,26,28);5-6,8-10,25H,4,7H2,1-3H3,(H,23,24);4-5,7-9,25H,3,6H2,1-2H3,(H,22,23)(H,24,27)
• InChIKey: FOSSTZPWKPXNID-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 372.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1383.40
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide?

The IUPAC name of 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide (CID 158096531) is 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide.

What is the SMILES notation for 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide?

The canonical SMILES for 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C(=O)N(C)C)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C(=O)NOC)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(CCC(=O)NOC)cc23)c1F.

What is the InChIKey of 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide?

The InChIKey is FOSSTZPWKPXNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O5S.C20H20F2N4O4S.C19H18F2N4O5S/c1-3-8-33(30,31)27-16-6-5-15(22)18(19(16)23)20(29)14-11-25-21-13(14)9-12(10-24-21)4-7-17(28)26-32-2;1-4-7-31(29,30)25-15-6-5-14(21)16(17(15)22)18(27)13-10-24-19-12(13)8-11(9-23-19)20(28)26(2)3;1-3-6-31(28,29)25-14-5-4-13(20)15(16(14)21)17(26)12-9-23-18-11(12)7-10(8-22-18)19(27)24-30-2/h5-6,9-11,27H,3-4,7-8H2,1-2H3,(H,24,25)(H,26,28);5-6,8-10,25H,4,7H2,1-3H3,(H,23,24);4-5,7-9,25H,3,6H2,1-2H3,(H,22,23)(H,24,27).

What are the key properties of 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide?

3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide has a molecular weight of 1383.40 g/mol, XLogP of 8.27, 25 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-N-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methoxypropanamide is sourced from PubChem (CID 158096531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).