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

C29H27FN8O2S — CID 137088728

About N-[[3-[2-[5-[5-(ethylaminomethyl)-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-(ethylaminomethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137088728) has the molecular formula C29H27FN8O2S and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-(ethylaminomethyl)-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-(ethylaminomethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• PubChem CID: 137088728
• Molecular Formula: C29H27FN8O2S
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.20
• IUPAC Name: N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• SMILES: CCNCc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C29H27FN8O2S/c1-3-31-12-18-7-20(15-32-13-18)21-10-24-28(37-38-29(24)34-16-21)26-11-23-25(36-26)4-5-33-27(23)19-6-17(8-22(30)9-19)14-35-41(2,39)40/h4-11,13,15-16,31,35-36H,3,12,14H2,1-2H3,(H,34,37,38)
• InChIKey: JYCIRBNTFVOBFT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-(ethylaminomethyl)-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-(ethylaminomethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137088728) is N-[[3-[2-[5-[5-(ethylaminomethyl)-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-(ethylaminomethyl)-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-(ethylaminomethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CCNCc1cncc(-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-(ethylaminomethyl)-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 JYCIRBNTFVOBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O2S/c1-3-31-12-18-7-20(15-32-13-18)21-10-24-28(37-38-29(24)34-16-21)26-11-23-25(36-26)4-5-33-27(23)19-6-17(8-22(30)9-19)14-35-41(2,39)40/h4-11,13,15-16,31,35-36H,3,12,14H2,1-2H3,(H,34,37,38).

What are the key properties of N-[[3-[2-[5-[5-(ethylaminomethyl)-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-(ethylaminomethyl)-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 570.65 g/mol, XLogP of 4.53, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[5-[5-(ethylaminomethyl)-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 137088728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).