N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

C77H76F6N14O11S3 — CID 158352848

About N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (PubChem CID 158352848) has the molecular formula C77H76F6N14O11S3 and a molecular weight of 1583.73 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
• PubChem CID: 158352848
• Molecular Formula: C77H76F6N14O11S3
• Molecular Weight: 1583.73 g/mol
• Exact Mass: 1582.49
• IUPAC Name: N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(OCCN(C)C)cc4)cc3c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc5c(c4)CCO5)cc3c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(N(C)C)c4)cc3c2)c1F
• InChI: InChI=1S/C27H29F2N5O4S.C25H25F2N5O3S.C25H22F2N4O4S/c1-4-13-39(36,37)33-22-10-9-21(28)24(25(22)29)27(35)31-19-14-18-15-23(32-26(18)30-16-19)17-5-7-20(8-6-17)38-12-11-34(2)3;1-4-10-36(34,35)31-20-9-8-19(26)22(23(20)27)25(33)29-17-11-16-13-21(30-24(16)28-14-17)15-6-5-7-18(12-15)32(2)3;1-2-9-36(33,34)31-19-5-4-18(26)22(23(19)27)25(32)29-17-11-16-12-20(30-24(16)28-13-17)14-3-6-21-15(10-14)7-8-35-21/h5-10,14-16,33H,4,11-13H2,1-3H3,(H,30,32)(H,31,35);5-9,11-14,31H,4,10H2,1-3H3,(H,28,30)(H,29,33);3-6,10-13,31H,2,7-9H2,1H3,(H,28,30)(H,29,32)
• InChIKey: GSNIIVAVCXADDA-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 336.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1583.73
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?

The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (CID 158352848) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.

What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?

The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(OCCN(C)C)cc4)cc3c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc5c(c4)CCO5)cc3c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(N(C)C)c4)cc3c2)c1F.

What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?

The InChIKey is GSNIIVAVCXADDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O4S.C25H25F2N5O3S.C25H22F2N4O4S/c1-4-13-39(36,37)33-22-10-9-21(28)24(25(22)29)27(35)31-19-14-18-15-23(32-26(18)30-16-19)17-5-7-20(8-6-17)38-12-11-34(2)3;1-4-10-36(34,35)31-20-9-8-19(26)22(23(20)27)25(33)29-17-11-16-13-21(30-24(16)28-14-17)15-6-5-7-18(12-15)32(2)3;1-2-9-36(33,34)31-19-5-4-18(26)22(23(19)27)25(32)29-17-11-16-12-20(30-24(16)28-13-17)14-3-6-21-15(10-14)7-8-35-21/h5-10,14-16,33H,4,11-13H2,1-3H3,(H,30,32)(H,31,35);5-9,11-14,31H,4,10H2,1-3H3,(H,28,30)(H,29,33);3-6,10-13,31H,2,7-9H2,1H3,(H,28,30)(H,29,32).

What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 1583.73 g/mol, XLogP of 14.68, 26 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 158352848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).