N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

C30H27FN8O3S — CID 137280490

About N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137280490) has the molecular formula C30H27FN8O3S and a molecular weight of 598.66 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137280490
• Molecular Formula: C30H27FN8O3S
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C30H27FN8O3S/c1-3-4-28(40)36-21-10-19(14-32-15-21)25-11-23-27(16-34-25)38-39-30(23)26-12-22-24(37-26)5-6-33-29(22)18-7-17(8-20(31)9-18)13-35-43(2,41)42/h5-12,14-16,35,37H,3-4,13H2,1-2H3,(H,36,40)(H,38,39)
• InChIKey: JRKXPIQJQFSHPA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137280490) is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The InChIKey is JRKXPIQJQFSHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O3S/c1-3-4-28(40)36-21-10-19(14-32-15-21)25-11-23-27(16-34-25)38-39-30(23)26-12-22-24(37-26)5-6-33-29(22)18-7-17(8-20(31)9-18)13-35-43(2,41)42/h5-12,14-16,35,37H,3-4,13H2,1-2H3,(H,36,40)(H,38,39).

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

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 598.66 g/mol, XLogP of 5.16, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137280490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).