5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide

C31H28F3N7O3 — CID 137425345

About 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide

5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide (PubChem CID 137425345) has the molecular formula C31H28F3N7O3 and a molecular weight of 603.61 g/mol. Its IUPAC name is 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide
• PubChem CID: 137425345
• Molecular Formula: C31H28F3N7O3
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.22
• IUPAC Name: 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide
• SMILES: Cc1cc(-c2ncc3nc(C(F)(F)F)cc(C)c3n2)ccc1N(C)C(=O)c1cc(C(N)=O)nn1CCOCc1ccccc1
• InChI: InChI=1S/C31H28F3N7O3/c1-18-13-21(29-36-16-23-27(38-29)19(2)14-26(37-23)31(32,33)34)9-10-24(18)40(3)30(43)25-15-22(28(35)42)39-41(25)11-12-44-17-20-7-5-4-6-8-20/h4-10,13-16H,11-12,17H2,1-3H3,(H2,35,42)
• InChIKey: DNMZUSOYAAZGKL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 129.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide?

The IUPAC name of 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide (CID 137425345) is 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide.

What is the SMILES notation for 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide?

The canonical SMILES for 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide is Cc1cc(-c2ncc3nc(C(F)(F)F)cc(C)c3n2)ccc1N(C)C(=O)c1cc(C(N)=O)nn1CCOCc1ccccc1.

What is the InChIKey of 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide?

The InChIKey is DNMZUSOYAAZGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O3/c1-18-13-21(29-36-16-23-27(38-29)19(2)14-26(37-23)31(32,33)34)9-10-24(18)40(3)30(43)25-15-22(28(35)42)39-41(25)11-12-44-17-20-7-5-4-6-8-20/h4-10,13-16H,11-12,17H2,1-3H3,(H2,35,42).

What are the key properties of 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide?

5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide has a molecular weight of 603.61 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-methyl-5-N-[2-methyl-4-[8-methyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-1-(2-phenylmethoxyethyl)pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 137425345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).