N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C24H17F4N7O3S — CID 123368121

About N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 123368121) has the molecular formula C24H17F4N7O3S and a molecular weight of 559.51 g/mol. Its IUPAC name is N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• PubChem CID: 123368121
• Molecular Formula: C24H17F4N7O3S
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.10
• IUPAC Name: N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• SMILES: CCN(c1cn[nH]c1)c1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12
• InChI: InChI=1S/C24H17F4N7O3S/c1-2-35(13-8-32-33-9-13)24-19-14(10-29-23(19)30-11-31-24)22(36)20-16(27)5-6-17(21(20)28)34-39(37,38)18-7-12(25)3-4-15(18)26/h3-11,34H,2H2,1H3,(H,32,33)(H,29,30,31)
• InChIKey: VJHJLVCMWHQOQF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 136.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 123368121) is N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is CCN(c1cn[nH]c1)c1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12.

What is the InChIKey of N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The InChIKey is VJHJLVCMWHQOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N7O3S/c1-2-35(13-8-32-33-9-13)24-19-14(10-29-23(19)30-11-31-24)22(36)20-16(27)5-6-17(21(20)28)34-39(37,38)18-7-12(25)3-4-15(18)26/h3-11,34H,2H2,1H3,(H,32,33)(H,29,30,31).

What are the key properties of N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 559.51 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 123368121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).