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

C27H28F3N5O5 — CID 58630055

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

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-methoxyethyl)benzamide (PubChem CID 58630055) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 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-methoxyethyl)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-methoxyethyl)benzamide
• PubChem CID: 58630055
• Molecular Formula: C27H28F3N5O5
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.20
• IUPAC Name: 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-methoxyethyl)benzamide
• SMILES: COCCNC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(C(=O)N(C)C)cc1)CC2
• InChI: InChI=1S/C27H28F3N5O5/c1-33(2)25(37)16-5-7-17(8-6-16)34-13-11-19-22(26(34)38)35(32-23(19)27(28,29)30)21-10-9-18(40-4)15-20(21)24(36)31-12-14-39-3/h5-10,15H,11-14H2,1-4H3,(H,31,36)
• InChIKey: FJTYTBKNZFWTRT-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-methoxyethyl)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-methoxyethyl)benzamide (CID 58630055) is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)benzamide is COCCNC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(C(=O)N(C)C)cc1)CC2.

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-methoxyethyl)benzamide?

The InChIKey is FJTYTBKNZFWTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c1-33(2)25(37)16-5-7-17(8-6-16)34-13-11-19-22(26(34)38)35(32-23(19)27(28,29)30)21-10-9-18(40-4)15-20(21)24(36)31-12-14-39-3/h5-10,15H,11-14H2,1-4H3,(H,31,36).

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-methoxyethyl)benzamide?

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 559.55 g/mol, XLogP of 3.18, 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-methoxyethyl)benzamide is sourced from PubChem (CID 58630055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).