(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide

C31H32FN5O3 — CID 137359590

About (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide (PubChem CID 137359590) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
• PubChem CID: 137359590
• Molecular Formula: C31H32FN5O3
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.25
• IUPAC Name: (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
• SMILES: N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccccc3)c2)c1
• InChI: InChI=1S/C31H32FN5O3/c32-26-12-11-23(31(34,14-13-20-9-10-20)22-6-4-5-21(15-22)18-33)16-27(26)36-29(39)28-17-25(38)19-37(28)30(40)35-24-7-2-1-3-8-24/h1-8,11-12,15-16,20,25,28,38H,9-10,13-14,17,19,34H2,(H,35,40)(H,36,39)/t25-,28-,31?/m1/s1
• InChIKey: BHZFWFPHPBCYRY-JADDJLNISA-N
• XLogP: 4.70
• TPSA: 131.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide (CID 137359590) is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide is N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccccc3)c2)c1.

What is the InChIKey of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?

The InChIKey is BHZFWFPHPBCYRY-JADDJLNISA-N. The full InChI is InChI=1S/C31H32FN5O3/c32-26-12-11-23(31(34,14-13-20-9-10-20)22-6-4-5-21(15-22)18-33)16-27(26)36-29(39)28-17-25(38)19-37(28)30(40)35-24-7-2-1-3-8-24/h1-8,11-12,15-16,20,25,28,38H,9-10,13-14,17,19,34H2,(H,35,40)(H,36,39)/t25-,28-,31?/m1/s1.

What are the key properties of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide has a molecular weight of 541.63 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 137359590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).