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

C26H22F3N5O5S — CID 58133747

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

4-[(4R)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (PubChem CID 58133747) has the molecular formula C26H22F3N5O5S and a molecular weight of 573.55 g/mol. Its IUPAC name is 4-[(4R)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
• PubChem CID: 58133747
• Molecular Formula: C26H22F3N5O5S
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.13
• IUPAC Name: 4-[(4R)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-isocyano-6-methyl-2-oxo-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)N2CC[C@@H](O)C2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
• InChI: InChI=1S/C26H22F3N5O5S/c1-15-22(31-2)23(20-8-7-16(13-30)11-21(20)40(3,38)39)34(24(36)32-10-9-19(35)14-32)25(37)33(15)18-6-4-5-17(12-18)26(27,28)29/h4-8,11-12,19,23,35H,9-10,14H2,1,3H3/t19-,23-/m1/s1
• InChIKey: JMZCGEQGWSMJPT-AUSIDOKSSA-N
• XLogP: 4.30
• TPSA: 126.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-[(4R)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (CID 58133747) is 4-[(4R)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

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

The canonical SMILES for 4-[(4R)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-isocyano-6-methyl-2-oxo-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)N2CC[C@@H](O)C2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.

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

The InChIKey is JMZCGEQGWSMJPT-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H22F3N5O5S/c1-15-22(31-2)23(20-8-7-16(13-30)11-21(20)40(3,38)39)34(24(36)32-10-9-19(35)14-32)25(37)33(15)18-6-4-5-17(12-18)26(27,28)29/h4-8,11-12,19,23,35H,9-10,14H2,1,3H3/t19-,23-/m1/s1.

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

4-[(4R)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 573.55 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 58133747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).