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

C29H26FN7O2S — CID 137113335

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

N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137113335) has the molecular formula C29H26FN7O2S and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• PubChem CID: 137113335
• Molecular Formula: C29H26FN7O2S
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• SMILES: CN(C)c1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C29H26FN7O2S/c1-37(2)21-10-19(14-31-15-21)26-12-24-28(16-32-26)35-36-29(24)27-11-23-22(5-4-6-25(23)34-27)18-7-17(8-20(30)9-18)13-33-40(3,38)39/h4-12,14-16,33-34H,13H2,1-3H3,(H,35,36)
• InChIKey: UOQUCPVKOUFNSD-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137113335) is N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

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

The canonical SMILES for N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CN(C)c1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is UOQUCPVKOUFNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2S/c1-37(2)21-10-19(14-31-15-21)26-12-24-28(16-32-26)35-36-29(24)27-11-23-22(5-4-6-25(23)34-27)18-7-17(8-20(30)9-18)13-33-40(3,38)39/h4-12,14-16,33-34H,13H2,1-3H3,(H,35,36).

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

N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 555.64 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137113335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).