2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide

C28H28N6O5S — CID 58630174

About 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide

2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide (PubChem CID 58630174) has the molecular formula C28H28N6O5S and a molecular weight of 560.64 g/mol. Its IUPAC name is 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide.

Molecular Properties

• Compound Name: 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide
• PubChem CID: 58630174
• Molecular Formula: C28H28N6O5S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.18
• IUPAC Name: 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide
• SMILES: COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(N(C)C)cc2)CC3)c(C(=O)Nc2cccnc2)c1
• InChI: InChI=1S/C28H28N6O5S/c1-32(2)19-7-9-20(10-8-19)33-15-13-22-25(28(33)36)34(31-27(22)40(4,37)38)24-12-11-21(39-3)16-23(24)26(35)30-18-6-5-14-29-17-18/h5-12,14,16-17H,13,15H2,1-4H3,(H,30,35)
• InChIKey: HVOCVLRFOWWZOA-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide?

The IUPAC name of 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide (CID 58630174) is 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide.

What is the SMILES notation for 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide?

The canonical SMILES for 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide is COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(N(C)C)cc2)CC3)c(C(=O)Nc2cccnc2)c1.

What is the InChIKey of 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide?

The InChIKey is HVOCVLRFOWWZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O5S/c1-32(2)19-7-9-20(10-8-19)33-15-13-22-25(28(33)36)34(31-27(22)40(4,37)38)24-12-11-21(39-3)16-23(24)26(35)30-18-6-5-14-29-17-18/h5-12,14,16-17H,13,15H2,1-4H3,(H,30,35).

What are the key properties of 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide?

2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide has a molecular weight of 560.64 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(dimethylamino)phenyl]-3-methylsulfonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 58630174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).