(4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide

C28H26F3N5O5S — CID 58133816

About (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide

(4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide (PubChem CID 58133816) has the molecular formula C28H26F3N5O5S and a molecular weight of 601.61 g/mol. Its IUPAC name is (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
• PubChem CID: 58133816
• Molecular Formula: C28H26F3N5O5S
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.16
• IUPAC Name: (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)NC2(CO)CCCC2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
• InChI: InChI=1S/C28H26F3N5O5S/c1-17-23(33-2)24(21-10-9-18(15-32)13-22(21)42(3,40)41)36(25(38)34-27(16-37)11-4-5-12-27)26(39)35(17)20-8-6-7-19(14-20)28(29,30)31/h6-10,13-14,24,37H,4-5,11-12,16H2,1,3H3,(H,34,38)/t24-/m1/s1
• InChIKey: LRPYWMTXOMQKAQ-XMMPIXPASA-N
• XLogP: 5.13
• TPSA: 135.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
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 (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

The IUPAC name of (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide (CID 58133816) is (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide.

What is the SMILES notation for (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

The canonical SMILES for (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)NC2(CO)CCCC2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.

What is the InChIKey of (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

The InChIKey is LRPYWMTXOMQKAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26F3N5O5S/c1-17-23(33-2)24(21-10-9-18(15-32)13-22(21)42(3,40)41)36(25(38)34-27(16-37)11-4-5-12-27)26(39)35(17)20-8-6-7-19(14-20)28(29,30)31/h6-10,13-14,24,37H,4-5,11-12,16H2,1,3H3,(H,34,38)/t24-/m1/s1.

What are the key properties of (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

(4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide has a molecular weight of 601.61 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[1-(hydroxymethyl)cyclopentyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide is sourced from PubChem (CID 58133816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).