(2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C32H22F3N5O7S — CID 118566380

About (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 118566380) has the molecular formula C32H22F3N5O7S and a molecular weight of 677.62 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
• PubChem CID: 118566380
• Molecular Formula: C32H22F3N5O7S
• Molecular Weight: 677.62 g/mol
• Exact Mass: 677.12
• IUPAC Name: (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccc(C#Cc2ccc(-c3cc(N4C(=O)CN(C(=O)C(F)(F)F)C4=O)c4cnccc4n3)cc2)cc1
• InChI: InChI=1S/C32H22F3N5O7S/c33-32(34,35)30(44)38-18-28(41)40(31(38)45)27-16-25(37-24-13-14-36-17-23(24)27)21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)48(46,47)39-15-1-2-26(39)29(42)43/h5-14,16-17,26H,1-2,15,18H2,(H,42,43)/t26-/m1/s1
• InChIKey: UARJBSAFIGWKRP-AREMUKBSSA-N
• XLogP: 3.79
• TPSA: 158.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.62
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 118566380) is (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccc(C#Cc2ccc(-c3cc(N4C(=O)CN(C(=O)C(F)(F)F)C4=O)c4cnccc4n3)cc2)cc1.

What is the InChIKey of (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The InChIKey is UARJBSAFIGWKRP-AREMUKBSSA-N. The full InChI is InChI=1S/C32H22F3N5O7S/c33-32(34,35)30(44)38-18-28(41)40(31(38)45)27-16-25(37-24-13-14-36-17-23(24)27)21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)48(46,47)39-15-1-2-26(39)29(42)43/h5-14,16-17,26H,1-2,15,18H2,(H,42,43)/t26-/m1/s1.

What are the key properties of (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

(2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 677.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[4-[4-[2,5-dioxo-3-(2,2,2-trifluoroacetyl)imidazolidin-1-yl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118566380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).