N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide

C25H21F2N7O4S — CID 58316852

About N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58316852) has the molecular formula C25H21F2N7O4S and a molecular weight of 553.55 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 58316852
• Molecular Formula: C25H21F2N7O4S
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.13
• IUPAC Name: N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4cccc(-c5nnc(C)o5)c4)c23)c1F
• InChI: InChI=1S/C25H21F2N7O4S/c1-3-9-39(36,37)34-18-8-7-17(26)20(21(18)27)22(35)16-11-28-23-19(16)24(30-12-29-23)31-15-6-4-5-14(10-15)25-33-32-13(2)38-25/h4-8,10-12,34H,3,9H2,1-2H3,(H2,28,29,30,31)
• InChIKey: RUVCOZBJQUOPPA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 155.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (CID 58316852) is N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4cccc(-c5nnc(C)o5)c4)c23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is RUVCOZBJQUOPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O4S/c1-3-9-39(36,37)34-18-8-7-17(26)20(21(18)27)22(35)16-11-28-23-19(16)24(30-12-29-23)31-15-6-4-5-14(10-15)25-33-32-13(2)38-25/h4-8,10-12,34H,3,9H2,1-2H3,(H2,28,29,30,31).

What are the key properties of N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?

N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 553.55 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58316852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).