4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

C31H26F3N7O4S — CID 58133838

About 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (PubChem CID 58133838) has the molecular formula C31H26F3N7O4S and a molecular weight of 649.66 g/mol. Its IUPAC name is 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
• PubChem CID: 58133838
• Molecular Formula: C31H26F3N7O4S
• Molecular Weight: 649.66 g/mol
• Exact Mass: 649.17
• IUPAC Name: 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)N2CCN(c3ccccn3)CC2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
• InChI: InChI=1S/C31H26F3N7O4S/c1-20-27(36-2)28(24-11-10-21(19-35)17-25(24)46(3,44)45)41(30(43)40(20)23-8-6-7-22(18-23)31(32,33)34)29(42)39-15-13-38(14-16-39)26-9-4-5-12-37-26/h4-12,17-18,28H,13-16H2,1,3H3/t28-/m1/s1
• InChIKey: YDWJHQPOYAGXMI-MUUNZHRXSA-N
• XLogP: 5.45
• TPSA: 122.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The IUPAC name of 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (CID 58133838) is 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

What is the SMILES notation for 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The canonical SMILES for 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)N2CCN(c3ccccn3)CC2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.

What is the InChIKey of 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The InChIKey is YDWJHQPOYAGXMI-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H26F3N7O4S/c1-20-27(36-2)28(24-11-10-21(19-35)17-25(24)46(3,44)45)41(30(43)40(20)23-8-6-7-22(18-23)31(32,33)34)29(42)39-15-13-38(14-16-39)26-9-4-5-12-37-26/h4-12,17-18,28H,13-16H2,1,3H3/t28-/m1/s1.

What are the key properties of 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 649.66 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-5-isocyano-6-methyl-2-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 58133838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).