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

C32H28F3N5O6 — CID 58630129

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (PubChem CID 58630129) has the molecular formula C32H28F3N5O6 and a molecular weight of 635.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
• PubChem CID: 58630129
• Molecular Formula: C32H28F3N5O6
• Molecular Weight: 635.60 g/mol
• Exact Mass: 635.20
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NCc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C32H28F3N5O6/c1-38(2)30(42)19-5-7-20(8-6-19)39-13-12-22-27(31(39)43)40(37-28(22)32(33,34)35)24-10-9-21(44-3)15-23(24)29(41)36-16-18-4-11-25-26(14-18)46-17-45-25/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,36,41)
• InChIKey: UFKFHFIXEZJQJY-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (CID 58630129) is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NCc2ccc3c(c2)OCO3)c1.

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

The InChIKey is UFKFHFIXEZJQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O6/c1-38(2)30(42)19-5-7-20(8-6-19)39-13-12-22-27(31(39)43)40(37-28(22)32(33,34)35)24-10-9-21(44-3)15-23(24)29(41)36-16-18-4-11-25-26(14-18)46-17-45-25/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,36,41).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide has a molecular weight of 635.60 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide is sourced from PubChem (CID 58630129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).