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

C24H17F4N7O3S — CID 58316810

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

N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 58316810) has the molecular formula C24H17F4N7O3S and a molecular weight of 559.51 g/mol. Its IUPAC name is N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• PubChem CID: 58316810
• Molecular Formula: C24H17F4N7O3S
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.10
• IUPAC Name: N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• SMILES: Cc1nn(C)cc1Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12
• InChI: InChI=1S/C24H17F4N7O3S/c1-11-17(9-35(2)33-11)32-24-19-13(8-29-23(19)30-10-31-24)22(36)20-15(27)5-6-16(21(20)28)34-39(37,38)18-7-12(25)3-4-14(18)26/h3-10,34H,1-2H3,(H2,29,30,31,32)
• InChIKey: AXUVFTOFFUHNSP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 58316810) is N-[3-[4-[(1,3-dimethylpyrazol-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-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is Cc1nn(C)cc1Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12.

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

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

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

N-[3-[4-[(1,3-dimethylpyrazol-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 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(1,3-dimethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 58316810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).