N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C28H25FN8O2S — CID 137040978

About N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137040978) has the molecular formula C28H25FN8O2S and a molecular weight of 556.63 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• PubChem CID: 137040978
• Molecular Formula: C28H25FN8O2S
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.18
• IUPAC Name: N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• SMILES: CN(C)c1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H25FN8O2S/c1-37(2)21-7-18(11-30-13-21)19-8-23-27(35-36-28(23)32-12-19)25-9-22-24(14-31-15-26(22)34-25)17-4-16(5-20(29)6-17)10-33-40(3,38)39/h4-9,11-15,33-34H,10H2,1-3H3,(H,32,35,36)
• InChIKey: YHWZYVMCDYFBAX-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137040978) is N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CN(C)c1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The InChIKey is YHWZYVMCDYFBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O2S/c1-37(2)21-7-18(11-30-13-21)19-8-23-27(35-36-28(23)32-12-19)25-9-22-24(14-31-15-26(22)34-25)17-4-16(5-20(29)6-17)10-33-40(3,38)39/h4-9,11-15,33-34H,10H2,1-3H3,(H,32,35,36).

What are the key properties of N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 556.63 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137040978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).