N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C25H22ClF2N3O5S — CID 135240309

About N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135240309) has the molecular formula C25H22ClF2N3O5S and a molecular weight of 549.98 g/mol. Its IUPAC name is N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 135240309
• Molecular Formula: C25H22ClF2N3O5S
• Molecular Weight: 549.98 g/mol
• Exact Mass: 549.09
• IUPAC Name: N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCOC)cc4Cl)cc23)c1F
• InChI: InChI=1S/C25H22ClF2N3O5S/c1-3-8-37(33,34)31-21-7-6-20(27)22(23(21)28)24(32)18-12-30-25-17(18)9-14(11-29-25)16-5-4-15(10-19(16)26)36-13-35-2/h4-7,9-12,31H,3,8,13H2,1-2H3,(H,29,30)
• InChIKey: LYEATTUAJBVSFP-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.98
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135240309) is N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCOC)cc4Cl)cc23)c1F.

What is the InChIKey of N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is LYEATTUAJBVSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O5S/c1-3-8-37(33,34)31-21-7-6-20(27)22(23(21)28)24(32)18-12-30-25-17(18)9-14(11-29-25)16-5-4-15(10-19(16)26)36-13-35-2/h4-7,9-12,31H,3,8,13H2,1-2H3,(H,29,30).

What are the key properties of N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 549.98 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135240309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).