N-[2,6-difluoro-3-[5-(2-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C23H22F2N6O3S — CID 155591828

About N-[2,6-difluoro-3-[5-(2-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,6-difluoro-3-[5-(2-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 155591828) has the molecular formula C23H22F2N6O3S and a molecular weight of 500.53 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-(2-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,6-difluoro-3-[5-(2-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 155591828
• Molecular Formula: C23H22F2N6O3S
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.14
• IUPAC Name: N-[2,6-difluoro-3-[5-(2-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C(C)C)nc4)cc23)c1F
• InChI: InChI=1S/C23H22F2N6O3S/c1-4-7-35(33,34)31-20-17(24)6-5-15(18(20)25)21(32)19-16-8-13(9-28-23(16)30-29-19)14-10-26-22(12(2)3)27-11-14/h5-6,8-12,31H,4,7H2,1-3H3,(H,28,29,30)
• InChIKey: IJMOBAYOKAJHKE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 130.59 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	500.53
LogP ≤ 5	4.20
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-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,6-difluoro-3-[5-(2-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 155591828) is N-[2,6-difluoro-3-[5-(2-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[2,6-difluoro-3-[5-(2-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C(C)C)nc4)cc23)c1F.

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

The InChIKey is IJMOBAYOKAJHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3S/c1-4-7-35(33,34)31-20-17(24)6-5-15(18(20)25)21(32)19-16-8-13(9-28-23(16)30-29-19)14-10-26-22(12(2)3)27-11-14/h5-6,8-12,31H,4,7H2,1-3H3,(H,28,29,30).

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

N-[2,6-difluoro-3-[5-(2-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 500.53 g/mol, XLogP of 4.20, 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-propan-2-ylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 155591828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).