N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C26H23F2N5O4S — CID 58368844

About N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58368844) has the molecular formula C26H23F2N5O4S and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 58368844
• Molecular Formula: C26H23F2N5O4S
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.14
• IUPAC Name: N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)nc(OC)n5C)cc23)c1F
• InChI: InChI=1S/C26H23F2N5O4S/c1-4-9-38(35,36)32-19-7-6-18(27)22(23(19)28)24(34)17-13-30-25-16(17)10-15(12-29-25)14-5-8-21-20(11-14)31-26(37-3)33(21)2/h5-8,10-13,32H,4,9H2,1-3H3,(H,29,30)
• InChIKey: JEQVVTNMELPOLL-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 58368844) is N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)nc(OC)n5C)cc23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is JEQVVTNMELPOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O4S/c1-4-9-38(35,36)32-19-7-6-18(27)22(23(19)28)24(34)17-13-30-25-16(17)10-15(12-29-25)14-5-8-21-20(11-14)31-26(37-3)33(21)2/h5-8,10-13,32H,4,9H2,1-3H3,(H,29,30).

What are the key properties of N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 539.56 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58368844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).