butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate

C28H37FN4O3 — CID 159360978

About butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate

butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 159360978) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
• PubChem CID: 159360978
• Molecular Formula: C28H37FN4O3
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.28
• IUPAC Name: butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
• SMILES: CCCCOC(=O)N1C[C@H](C)C[C@@H]1C(=O)Nc1cc(C(N)(CCC2CC2)c2ccncc2)ccc1F
• InChI: InChI=1S/C28H37FN4O3/c1-3-4-15-36-27(35)33-18-19(2)16-25(33)26(34)32-24-17-22(7-8-23(24)29)28(30,12-9-20-5-6-20)21-10-13-31-14-11-21/h7-8,10-11,13-14,17,19-20,25H,3-6,9,12,15-16,18,30H2,1-2H3,(H,32,34)/t19-,25-,28?/m1/s1
• InChIKey: MBMTUADVGICWCJ-MIZBFRJBSA-N
• XLogP: 5.20
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?

The IUPAC name of butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate (CID 159360978) is butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?

The canonical SMILES for butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](C)C[C@@H]1C(=O)Nc1cc(C(N)(CCC2CC2)c2ccncc2)ccc1F.

What is the InChIKey of butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?

The InChIKey is MBMTUADVGICWCJ-MIZBFRJBSA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-3-4-15-36-27(35)33-18-19(2)16-25(33)26(34)32-24-17-22(7-8-23(24)29)28(30,12-9-20-5-6-20)21-10-13-31-14-11-21/h7-8,10-11,13-14,17,19-20,25H,3-6,9,12,15-16,18,30H2,1-2H3,(H,32,34)/t19-,25-,28?/m1/s1.

What are the key properties of butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?

butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 159360978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).