N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone

C46H41F5N12O5S3 — CID 167676790

About N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone

N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone (PubChem CID 167676790) has the molecular formula C46H41F5N12O5S3 and a molecular weight of 1033.10 g/mol. Its IUPAC name is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone
• PubChem CID: 167676790
• Molecular Formula: C46H41F5N12O5S3
• Molecular Weight: 1033.10 g/mol
• Exact Mass: 1032.24
• IUPAC Name: N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone
• SMILES: C=S(=O)(CCC)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(SC)nc4C)cc23)c1F.CCCS(=O)(=O)Nc1c(F)cc(F)c(C(=O)c2[nH]nc3ncc(-c4cnc(C5CC5)nc4)cc23)c1F
• InChI: InChI=1S/C23H19F3N6O3S.C23H22F2N6O2S2/c1-2-5-36(34,35)32-20-16(25)7-15(24)17(18(20)26)21(33)19-14-6-12(8-29-23(14)31-30-19)13-9-27-22(28-10-13)11-3-4-11;1-5-8-35(4,33)31-20-17(24)7-6-14(18(20)25)21(32)19-15-9-13(10-26-22(15)30-29-19)16-11-27-23(34-3)28-12(16)2/h6-11,32H,2-5H2,1H3,(H,29,30,31);6-7,9-11H,4-5,8H2,1-3H3,(H,31,33)(H,26,29,30)
• InChIKey: UXYYJPKORFNTEB-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 244.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.10
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?

The IUPAC name of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone (CID 167676790) is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone.

What is the SMILES notation for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?

The canonical SMILES for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone is C=S(=O)(CCC)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(SC)nc4C)cc23)c1F.CCCS(=O)(=O)Nc1c(F)cc(F)c(C(=O)c2[nH]nc3ncc(-c4cnc(C5CC5)nc4)cc23)c1F.

What is the InChIKey of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?

The InChIKey is UXYYJPKORFNTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3S.C23H22F2N6O2S2/c1-2-5-36(34,35)32-20-16(25)7-15(24)17(18(20)26)21(33)19-14-6-12(8-29-23(14)31-30-19)13-9-27-22(28-10-13)11-3-4-11;1-5-8-35(4,33)31-20-17(24)7-6-14(18(20)25)21(32)19-15-9-13(10-26-22(15)30-29-19)16-11-27-23(34-3)28-12(16)2/h6-11,32H,2-5H2,1H3,(H,29,30,31);6-7,9-11H,4-5,8H2,1-3H3,(H,31,33)(H,26,29,30).

What are the key properties of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?

N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone has a molecular weight of 1033.10 g/mol, XLogP of 8.50, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone is sourced from PubChem (CID 167676790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).