2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-phenylbenzamide

C30H26F3N5O4 — CID 58630063

About 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-phenylbenzamide

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-phenylbenzamide (PubChem CID 58630063) has the molecular formula C30H26F3N5O4 and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-phenylbenzamide.

Molecular Properties

• Compound Name: 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-phenylbenzamide
• PubChem CID: 58630063
• Molecular Formula: C30H26F3N5O4
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.19
• IUPAC Name: 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-phenylbenzamide
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)Nc2ccccc2)c1
• InChI: InChI=1S/C30H26F3N5O4/c1-36(2)28(40)18-9-11-20(12-10-18)37-16-15-22-25(29(37)41)38(35-26(22)30(31,32)33)24-14-13-21(42-3)17-23(24)27(39)34-19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3,(H,34,39)
• InChIKey: IJNPNIDRJDLKBP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-phenylbenzamide (CID 58630063) is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-phenylbenzamide.

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

The canonical SMILES for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-phenylbenzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)Nc2ccccc2)c1.

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

The InChIKey is IJNPNIDRJDLKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O4/c1-36(2)28(40)18-9-11-20(12-10-18)37-16-15-22-25(29(37)41)38(35-26(22)30(31,32)33)24-14-13-21(42-3)17-23(24)27(39)34-19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3,(H,34,39).

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

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-phenylbenzamide has a molecular weight of 577.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-phenylbenzamide is sourced from PubChem (CID 58630063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).