N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide

C33H29F3N4O4S — CID 123939041

About N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide

N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 123939041) has the molecular formula C33H29F3N4O4S and a molecular weight of 634.68 g/mol. Its IUPAC name is N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 123939041
• Molecular Formula: C33H29F3N4O4S
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.19
• IUPAC Name: N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(NC(=O)C=CCN(C)C)ccc3F)cc12
• InChI: InChI=1S/C33H29F3N4O4S/c1-20-7-10-24(11-8-20)45(42,43)40-19-28(26-15-22(34)16-30(36)32(26)44-4)27-14-21(18-37-33(27)40)25-17-23(9-12-29(25)35)38-31(41)6-5-13-39(2)3/h5-12,14-19H,13H2,1-4H3,(H,38,41)
• InChIKey: CDABYIKZSMNCKA-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide (CID 123939041) is N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide is COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(NC(=O)C=CCN(C)C)ccc3F)cc12.

What is the InChIKey of N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is CDABYIKZSMNCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O4S/c1-20-7-10-24(11-8-20)45(42,43)40-19-28(26-15-22(34)16-30(36)32(26)44-4)27-14-21(18-37-33(27)40)25-17-23(9-12-29(25)35)38-31(41)6-5-13-39(2)3/h5-12,14-19H,13H2,1-4H3,(H,38,41).

What are the key properties of N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide?

N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 634.68 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 123939041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).