N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide

C24H20F4N4O6 — CID 2962332

About N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide

N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 2962332) has the molecular formula C24H20F4N4O6 and a molecular weight of 536.44 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide
• PubChem CID: 2962332
• Molecular Formula: C24H20F4N4O6
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.13
• IUPAC Name: N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide
• SMILES: COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1OC
• InChI: InChI=1S/C24H20F4N4O6/c1-37-15-8-7-12(11-16(15)38-2)9-10-32-18-17(20(34)30-22(32)36)23(21(35)29-18,24(26,27)28)31-19(33)13-5-3-4-6-14(13)25/h3-8,11H,9-10H2,1-2H3,(H,29,35)(H,31,33)(H,30,34,36)
• InChIKey: QBDQJYKYRAURGP-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?

The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide (CID 2962332) is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?

The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide is COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1OC.

What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?

The InChIKey is QBDQJYKYRAURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O6/c1-37-15-8-7-12(11-16(15)38-2)9-10-32-18-17(20(34)30-22(32)36)23(21(35)29-18,24(26,27)28)31-19(33)13-5-3-4-6-14(13)25/h3-8,11H,9-10H2,1-2H3,(H,29,35)(H,31,33)(H,30,34,36).

What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?

N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 536.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 2962332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).