N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide

C30H20Cl3F2N3O5S — CID 129031580

About N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide

N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide (PubChem CID 129031580) has the molecular formula C30H20Cl3F2N3O5S and a molecular weight of 678.93 g/mol. Its IUPAC name is N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide
• PubChem CID: 129031580
• Molecular Formula: C30H20Cl3F2N3O5S
• Molecular Weight: 678.93 g/mol
• Exact Mass: 677.02
• IUPAC Name: N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide
• SMILES: CC(O)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3nccc(C(=O)c4c(Cl)ccc(-c5ccc(Cl)cc5)c4Cl)c23)c1F
• InChI: InChI=1S/C30H20Cl3F2N3O5S/c1-14(39)13-44(42,43)38-22-9-8-21(34)25(27(22)35)29(41)19-12-37-30-23(19)18(10-11-36-30)28(40)24-20(32)7-6-17(26(24)33)15-2-4-16(31)5-3-15/h2-12,14,38-39H,13H2,1H3,(H,36,37)
• InChIKey: VLBOUDKRSITBEF-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 129.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.93
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide?

The IUPAC name of N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide (CID 129031580) is N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide.

What is the SMILES notation for N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide?

The canonical SMILES for N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide is CC(O)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3nccc(C(=O)c4c(Cl)ccc(-c5ccc(Cl)cc5)c4Cl)c23)c1F.

What is the InChIKey of N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide?

The InChIKey is VLBOUDKRSITBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl3F2N3O5S/c1-14(39)13-44(42,43)38-22-9-8-21(34)25(27(22)35)29(41)19-12-37-30-23(19)18(10-11-36-30)28(40)24-20(32)7-6-17(26(24)33)15-2-4-16(31)5-3-15/h2-12,14,38-39H,13H2,1H3,(H,36,37).

What are the key properties of N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide?

N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide has a molecular weight of 678.93 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide is sourced from PubChem (CID 129031580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).