3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide

C22H20BrF3N6O3S — CID 166535190

About 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide

3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 166535190) has the molecular formula C22H20BrF3N6O3S and a molecular weight of 585.41 g/mol. Its IUPAC name is 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
• PubChem CID: 166535190
• Molecular Formula: C22H20BrF3N6O3S
• Molecular Weight: 585.41 g/mol
• Exact Mass: 584.05
• IUPAC Name: 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(-n2c(=S)[nH]c3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)nn1C
• InChI: InChI=1S/C22H20BrF3N6O3S/c1-10-6-12-15(9-31(10)19(34)11-4-5-14(23)13(7-11)22(24,25)26)28-21(36)32(20(12)35)17-8-16(18(33)27-2)30(3)29-17/h4-5,7-8,10H,6,9H2,1-3H3,(H,27,33)(H,28,36)/t10-/m1/s1
• InChIKey: BIBZKZBFQGYRQH-SNVBAGLBSA-N
• XLogP: 3.36
• TPSA: 105.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.41
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

The IUPAC name of 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide (CID 166535190) is 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide.

What is the SMILES notation for 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

The canonical SMILES for 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide is CNC(=O)c1cc(-n2c(=S)[nH]c3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)nn1C.

What is the InChIKey of 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

The InChIKey is BIBZKZBFQGYRQH-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H20BrF3N6O3S/c1-10-6-12-15(9-31(10)19(34)11-4-5-14(23)13(7-11)22(24,25)26)28-21(36)32(20(12)35)17-8-16(18(33)27-2)30(3)29-17/h4-5,7-8,10H,6,9H2,1-3H3,(H,27,33)(H,28,36)/t10-/m1/s1.

What are the key properties of 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 585.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 166535190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).