4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane

C26H21F5N6O5S2 — CID 160651590

About 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane

4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane (PubChem CID 160651590) has the molecular formula C26H21F5N6O5S2 and a molecular weight of 656.62 g/mol. Its IUPAC name is 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane.

Molecular Properties

• Compound Name: 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane
• PubChem CID: 160651590
• Molecular Formula: C26H21F5N6O5S2
• Molecular Weight: 656.62 g/mol
• Exact Mass: 656.09
• IUPAC Name: 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane
• SMILES: C.[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(S(=O)(=O)c2cnn(C(F)F)c2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
• InChI: InChI=1S/C25H17F5N6O5S2.CH4/c1-14-21(32-2)22(19-8-7-15(11-31)9-20(19)42(3,38)39)36(43(40,41)18-12-33-34(13-18)23(26)27)24(37)35(14)17-6-4-5-16(10-17)25(28,29)30;/h4-10,12-13,22-23H,1,3H3;1H4/t22-;/m1./s1
• InChIKey: RKMNNFVZJOHSKF-VZYDHVRKSA-N
• XLogP: 5.73
• TPSA: 137.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane?

The IUPAC name of 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane (CID 160651590) is 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane.

What is the SMILES notation for 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane?

The canonical SMILES for 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane is C.[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(S(=O)(=O)c2cnn(C(F)F)c2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.

What is the InChIKey of 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane?

The InChIKey is RKMNNFVZJOHSKF-VZYDHVRKSA-N. The full InChI is InChI=1S/C25H17F5N6O5S2.CH4/c1-14-21(32-2)22(19-8-7-15(11-31)9-20(19)42(3,38)39)36(43(40,41)18-12-33-34(13-18)23(26)27)24(37)35(14)17-6-4-5-16(10-17)25(28,29)30;/h4-10,12-13,22-23H,1,3H3;1H4/t22-;/m1./s1.

What are the key properties of 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane?

4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane has a molecular weight of 656.62 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-3-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;methane is sourced from PubChem (CID 160651590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).