N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C23H22F2N6O4S — CID 169229400

About N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 169229400) has the molecular formula C23H22F2N6O4S and a molecular weight of 516.53 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 169229400
• Molecular Formula: C23H22F2N6O4S
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.14
• IUPAC Name: N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4cnc(NCCO)nc4)cc23)c1F
• InChI: InChI=1S/C23H22F2N6O4S/c1-2-7-36(34,35)31-20-18(24)4-3-15(19(20)25)21(33)17-12-28-22-16(17)8-13(9-27-22)14-10-29-23(30-11-14)26-5-6-32/h3-4,8-12,31-32H,2,5-7H2,1H3,(H,27,28)(H,26,29,30)
• InChIKey: WGFUZOVOUGQXPI-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 169229400) is N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4cnc(NCCO)nc4)cc23)c1F.

What is the InChIKey of N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is WGFUZOVOUGQXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O4S/c1-2-7-36(34,35)31-20-18(24)4-3-15(19(20)25)21(33)17-12-28-22-16(17)8-13(9-27-22)14-10-29-23(30-11-14)26-5-6-32/h3-4,8-12,31-32H,2,5-7H2,1H3,(H,27,28)(H,26,29,30).

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

N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 516.53 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 169229400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).