N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide

C30H28FN9O3S — CID 136946028

About N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide

N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide (PubChem CID 136946028) has the molecular formula C30H28FN9O3S and a molecular weight of 613.68 g/mol. Its IUPAC name is N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide.

Molecular Properties

• Compound Name: N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
• PubChem CID: 136946028
• Molecular Formula: C30H28FN9O3S
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.20
• IUPAC Name: N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
• SMILES: CCCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(F)cc(CNS(C)(=O)=O)c6)c5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H28FN9O3S/c1-3-4-5-25(41)36-22-11-19(14-32-16-22)20-12-24-27(39-40-28(24)34-15-20)30-37-26-23(6-7-33-29(26)38-30)18-8-17(9-21(31)10-18)13-35-44(2,42)43/h6-12,14-16,35H,3-5,13H2,1-2H3,(H,36,41)(H,33,37,38)(H,34,39,40)
• InChIKey: CRFHHGZUBYVCAF-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 171.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The IUPAC name of N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide (CID 136946028) is N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide.

What is the SMILES notation for N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The canonical SMILES for N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide is CCCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(F)cc(CNS(C)(=O)=O)c6)c5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The InChIKey is CRFHHGZUBYVCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O3S/c1-3-4-5-25(41)36-22-11-19(14-32-16-22)20-12-24-27(39-40-28(24)34-15-20)30-37-26-23(6-7-33-29(26)38-30)18-8-17(9-21(31)10-18)13-35-44(2,42)43/h6-12,14-16,35H,3-5,13H2,1-2H3,(H,36,41)(H,33,37,38)(H,34,39,40).

What are the key properties of N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide has a molecular weight of 613.68 g/mol, XLogP of 4.94, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide is sourced from PubChem (CID 136946028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).