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

C30H29FN8O3S — CID 137310754

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

N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137310754) has the molecular formula C30H29FN8O3S and a molecular weight of 600.68 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• PubChem CID: 137310754
• Molecular Formula: C30H29FN8O3S
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.21
• IUPAC Name: N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• SMILES: CN(C)CCOc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H29FN8O3S/c1-39(2)6-7-42-23-11-20(15-32-17-23)21-12-25-29(37-38-30(25)34-16-21)27-13-24-26(36-27)4-5-33-28(24)19-8-18(9-22(31)10-19)14-35-43(3,40)41/h4-5,8-13,15-17,35-36H,6-7,14H2,1-3H3,(H,34,37,38)
• InChIKey: FPQFFZALMKMTRT-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 141.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137310754) is N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

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

The canonical SMILES for N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CN(C)CCOc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1.

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

The InChIKey is FPQFFZALMKMTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O3S/c1-39(2)6-7-42-23-11-20(15-32-17-23)21-12-25-29(37-38-30(25)34-16-21)27-13-24-26(36-27)4-5-33-28(24)19-8-18(9-22(31)10-19)14-35-43(3,40)41/h4-5,8-13,15-17,35-36H,6-7,14H2,1-3H3,(H,34,37,38).

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

N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 600.68 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137310754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).