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

C30H27F3N6O4 — CID 58630247

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

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 58630247) has the molecular formula C30H27F3N6O4 and a molecular weight of 592.58 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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 58630247
• Molecular Formula: C30H27F3N6O4
• Molecular Weight: 592.58 g/mol
• Exact Mass: 592.20
• IUPAC Name: 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NCc2cccnc2)c1
• InChI: InChI=1S/C30H27F3N6O4/c1-37(2)28(41)19-6-8-20(9-7-19)38-14-12-22-25(29(38)42)39(36-26(22)30(31,32)33)24-11-10-21(43-3)15-23(24)27(40)35-17-18-5-4-13-34-16-18/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,35,40)
• InChIKey: MUQRCTJDVQYZRS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	4.13
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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)benzamide (CID 58630247) is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NCc2cccnc2)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-(pyridin-3-ylmethyl)benzamide?

The InChIKey is MUQRCTJDVQYZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O4/c1-37(2)28(41)19-6-8-20(9-7-19)38-14-12-22-25(29(38)42)39(36-26(22)30(31,32)33)24-11-10-21(43-3)15-23(24)27(40)35-17-18-5-4-13-34-16-18/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,35,40).

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-(pyridin-3-ylmethyl)benzamide?

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 592.58 g/mol, XLogP of 4.13, 7 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-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 58630247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).