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

C25H20F2N6O4S — CID 58316792

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

N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58316792) has the molecular formula C25H20F2N6O4S and a molecular weight of 538.54 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 58316792
• Molecular Formula: C25H20F2N6O4S
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.12
• IUPAC Name: N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-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(-c5cnco5)c4)c23)c1F
• InChI: InChI=1S/C25H20F2N6O4S/c1-2-8-38(35,36)33-18-7-6-17(26)21(22(18)27)23(34)16-10-29-24-20(16)25(31-12-30-24)32-15-5-3-4-14(9-15)19-11-28-13-37-19/h3-7,9-13,33H,2,8H2,1H3,(H2,29,30,31,32)
• InChIKey: TWZJIECGVPJJKW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 142.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (CID 58316792) is N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-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-(1,3-oxazol-5-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-(1,3-oxazol-5-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(-c5cnco5)c4)c23)c1F.

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

The InChIKey is TWZJIECGVPJJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O4S/c1-2-8-38(35,36)33-18-7-6-17(26)21(22(18)27)23(34)16-10-29-24-20(16)25(31-12-30-24)32-15-5-3-4-14(9-15)19-11-28-13-37-19/h3-7,9-13,33H,2,8H2,1H3,(H2,29,30,31,32).

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

N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 538.54 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[4-[3-(1,3-oxazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58316792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).