N-[2,6-difluoro-3-[5-(2-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C23H21F2N5O4S — CID 156806273

About N-[2,6-difluoro-3-[5-(2-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,6-difluoro-3-[5-(2-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 156806273) has the molecular formula C23H21F2N5O4S and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-(2-methoxy-4-methylpyrimidin-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-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 156806273
• Molecular Formula: C23H21F2N5O4S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.13
• IUPAC Name: N-[2,6-difluoro-3-[5-(2-methoxy-4-methylpyrimidin-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(OC)nc4C)cc23)c1F
• InChI: InChI=1S/C23H21F2N5O4S/c1-4-7-35(32,33)30-20-18(24)6-5-14(19(20)25)21(31)17-11-27-22-15(17)8-13(9-26-22)16-10-28-23(34-3)29-12(16)2/h5-6,8-11,30H,4,7H2,1-3H3,(H,26,27)
• InChIKey: OQXKFTXXUKUCAF-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[5-(2-methoxy-4-methylpyrimidin-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-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 156806273) is N-[2,6-difluoro-3-[5-(2-methoxy-4-methylpyrimidin-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-methoxy-4-methylpyrimidin-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-methoxy-4-methylpyrimidin-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(OC)nc4C)cc23)c1F.

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

The InChIKey is OQXKFTXXUKUCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O4S/c1-4-7-35(32,33)30-20-18(24)6-5-14(19(20)25)21(31)17-11-27-22-15(17)8-13(9-26-22)16-10-28-23(34-3)29-12(16)2/h5-6,8-11,30H,4,7H2,1-3H3,(H,26,27).

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

N-[2,6-difluoro-3-[5-(2-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 501.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-difluoro-3-[5-(2-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 156806273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).