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

C31H29F3N6O4 — CID 58630244

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

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 58630244) has the molecular formula C31H29F3N6O4 and a molecular weight of 606.61 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-(2-pyridin-2-ylethyl)benzamide.

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-(2-pyridin-2-ylethyl)benzamide
• PubChem CID: 58630244
• Molecular Formula: C31H29F3N6O4
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.22
• IUPAC Name: 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-pyridin-2-ylethyl)benzamide
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NCCc2ccccn2)c1
• InChI: InChI=1S/C31H29F3N6O4/c1-38(2)29(42)19-7-9-21(10-8-19)39-17-14-23-26(30(39)43)40(37-27(23)31(32,33)34)25-12-11-22(44-3)18-24(25)28(41)36-16-13-20-6-4-5-15-35-20/h4-12,15,18H,13-14,16-17H2,1-3H3,(H,36,41)
• InChIKey: QIISCKCATXWZRA-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-pyridin-2-ylethyl)benzamide?

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-(2-pyridin-2-ylethyl)benzamide (CID 58630244) is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-pyridin-2-ylethyl)benzamide.

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-(2-pyridin-2-ylethyl)benzamide?

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-(2-pyridin-2-ylethyl)benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NCCc2ccccn2)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-(2-pyridin-2-ylethyl)benzamide?

The InChIKey is QIISCKCATXWZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O4/c1-38(2)29(42)19-7-9-21(10-8-19)39-17-14-23-26(30(39)43)40(37-27(23)31(32,33)34)25-12-11-22(44-3)18-24(25)28(41)36-16-13-20-6-4-5-15-35-20/h4-12,15,18H,13-14,16-17H2,1-3H3,(H,36,41).

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-(2-pyridin-2-ylethyl)benzamide?

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 606.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 58630244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).