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

C32H30FN7O2S — CID 137041338

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

N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137041338) has the molecular formula C32H30FN7O2S and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 137041338
• Molecular Formula: C32H30FN7O2S
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.22
• IUPAC Name: N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C32H30FN7O2S/c1-43(41,42)36-16-20-9-22(12-25(33)11-20)26-5-4-6-29-27(26)14-30(37-29)31-28-13-24(18-35-32(28)39-38-31)23-10-21(15-34-17-23)19-40-7-2-3-8-40/h4-6,9-15,17-18,36-37H,2-3,7-8,16,19H2,1H3,(H,35,38,39)
• InChIKey: CVEKIXOCZSOWQP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide (CID 137041338) is N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide.

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

The canonical SMILES for N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1.

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

The InChIKey is CVEKIXOCZSOWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O2S/c1-43(41,42)36-16-20-9-22(12-25(33)11-20)26-5-4-6-29-27(26)14-30(37-29)31-28-13-24(18-35-32(28)39-38-31)23-10-21(15-34-17-23)19-40-7-2-3-8-40/h4-6,9-15,17-18,36-37H,2-3,7-8,16,19H2,1H3,(H,35,38,39).

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

N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 595.70 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137041338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).