N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide

C25H21F5N6O4S — CID 164938970

About N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 164938970) has the molecular formula C25H21F5N6O4S and a molecular weight of 596.54 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide
• PubChem CID: 164938970
• Molecular Formula: C25H21F5N6O4S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.13
• IUPAC Name: N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide
• SMILES: O=C(c1ccc(F)c(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncc(-c3cnc(N4CCOCC4)nc3)cc12
• InChI: InChI=1S/C25H21F5N6O4S/c26-19-2-1-16(20(27)21(19)35-41(38,39)8-3-25(28,29)30)22(37)18-13-32-23-17(18)9-14(10-31-23)15-11-33-24(34-12-15)36-4-6-40-7-5-36/h1-2,9-13,35H,3-8H2,(H,31,32)
• InChIKey: PAAHFTFYXHTUPG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The IUPAC name of N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 164938970) is N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide.

What is the SMILES notation for N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The canonical SMILES for N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide is O=C(c1ccc(F)c(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncc(-c3cnc(N4CCOCC4)nc3)cc12.

What is the InChIKey of N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The InChIKey is PAAHFTFYXHTUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N6O4S/c26-19-2-1-16(20(27)21(19)35-41(38,39)8-3-25(28,29)30)22(37)18-13-32-23-17(18)9-14(10-31-23)15-11-33-24(34-12-15)36-4-6-40-7-5-36/h1-2,9-13,35H,3-8H2,(H,31,32).

What are the key properties of N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 596.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-difluoro-3-[5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 164938970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).