N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide

C26H25F2N7O4S — CID 90117024

About N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide

N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide (PubChem CID 90117024) has the molecular formula C26H25F2N7O4S and a molecular weight of 569.59 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
• PubChem CID: 90117024
• Molecular Formula: C26H25F2N7O4S
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.17
• IUPAC Name: N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3ccnc(N4CCOCC4)n3)cc12
• InChI: InChI=1S/C26H25F2N7O4S/c27-19-3-4-21(33-40(37,38)35-7-1-2-8-35)23(28)22(19)24(36)18-15-31-25-17(18)13-16(14-30-25)20-5-6-29-26(32-20)34-9-11-39-12-10-34/h3-6,13-15,33H,1-2,7-12H2,(H,30,31)
• InChIKey: VFNFBLCGNCYVBK-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide (CID 90117024) is N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide.

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

The canonical SMILES for N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3ccnc(N4CCOCC4)n3)cc12.

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

The InChIKey is VFNFBLCGNCYVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O4S/c27-19-3-4-21(33-40(37,38)35-7-1-2-8-35)23(28)22(19)24(36)18-15-31-25-17(18)13-16(14-30-25)20-5-6-29-26(32-20)34-9-11-39-12-10-34/h3-6,13-15,33H,1-2,7-12H2,(H,30,31).

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

N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide has a molecular weight of 569.59 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 90117024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).