N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide

C33H31FN6O3S — CID 137087964

About N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide

N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide (PubChem CID 137087964) has the molecular formula C33H31FN6O3S and a molecular weight of 610.72 g/mol. Its IUPAC name is N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide
• PubChem CID: 137087964
• Molecular Formula: C33H31FN6O3S
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.22
• IUPAC Name: N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide
• SMILES: CCCCC(=O)Nc1cccc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C33H31FN6O3S/c1-3-4-11-31(41)36-24-8-5-7-21(17-24)27-12-13-29-32(38-27)33(40-39-29)30-18-26-25(9-6-10-28(26)37-30)22-14-20(15-23(34)16-22)19-35-44(2,42)43/h5-10,12-18,35,37H,3-4,11,19H2,1-2H3,(H,36,41)(H,39,40)
• InChIKey: GPTHZGJRQPSGCK-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 132.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide?

The IUPAC name of N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide (CID 137087964) is N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide.

What is the SMILES notation for N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide?

The canonical SMILES for N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide is CCCCC(=O)Nc1cccc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)c3n2)c1.

What is the InChIKey of N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide?

The InChIKey is GPTHZGJRQPSGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O3S/c1-3-4-11-31(41)36-24-8-5-7-21(17-24)27-12-13-29-32(38-27)33(40-39-29)30-18-26-25(9-6-10-28(26)37-30)22-14-20(15-23(34)16-22)19-35-44(2,42)43/h5-10,12-18,35,37H,3-4,11,19H2,1-2H3,(H,36,41)(H,39,40).

What are the key properties of N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide?

N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide has a molecular weight of 610.72 g/mol, XLogP of 6.76, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]phenyl]pentanamide is sourced from PubChem (CID 137087964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).