N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide

C30H20Cl3F2N3O3S — CID 123533410

About N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide (PubChem CID 123533410) has the molecular formula C30H20Cl3F2N3O3S and a molecular weight of 646.93 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide
• PubChem CID: 123533410
• Molecular Formula: C30H20Cl3F2N3O3S
• Molecular Weight: 646.93 g/mol
• Exact Mass: 645.03
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide
• SMILES: CCCS(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C30H20Cl3F2N3O3S/c1-2-12-42(41)37-24-11-10-23(34)26(27(24)35)28(39)20-15-38(30(40)25-21(32)4-3-5-22(25)33)29-19(20)13-17(14-36-29)16-6-8-18(31)9-7-16/h3-11,13-15,37H,2,12H2,1H3
• InChIKey: DAUCPJAVYLGNBC-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.93
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide?

The IUPAC name of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide (CID 123533410) is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide.

What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide?

The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide is CCCS(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide?

The InChIKey is DAUCPJAVYLGNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl3F2N3O3S/c1-2-12-42(41)37-24-11-10-23(34)26(27(24)35)28(39)20-15-38(30(40)25-21(32)4-3-5-22(25)33)29-19(20)13-17(14-36-29)16-6-8-18(31)9-7-16/h3-11,13-15,37H,2,12H2,1H3.

What are the key properties of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide?

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide has a molecular weight of 646.93 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide is sourced from PubChem (CID 123533410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).