N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide

C32H31FN8O2S — CID 137040566

About N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137040566) has the molecular formula C32H31FN8O2S and a molecular weight of 610.72 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 137040566
• Molecular Formula: C32H31FN8O2S
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.23
• IUPAC Name: N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C32H31FN8O2S/c1-44(42,43)37-14-20-7-22(10-25(33)9-20)28-17-35-18-30-26(28)12-29(38-30)31-27-11-24(16-36-32(27)40-39-31)23-8-21(13-34-15-23)19-41-5-3-2-4-6-41/h7-13,15-18,37-38H,2-6,14,19H2,1H3,(H,36,39,40)
• InChIKey: XXJCQGIQLXORPE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (CID 137040566) is N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

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

The canonical SMILES for N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1.

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

The InChIKey is XXJCQGIQLXORPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O2S/c1-44(42,43)37-14-20-7-22(10-25(33)9-20)28-17-35-18-30-26(28)12-29(38-30)31-27-11-24(16-36-32(27)40-39-31)23-8-21(13-34-15-23)19-41-5-3-2-4-6-41/h7-13,15-18,37-38H,2-6,14,19H2,1H3,(H,36,39,40).

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

N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 610.72 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137040566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).