(2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C24H27F3N6O4 — CID 175888455

About (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175888455) has the molecular formula C24H27F3N6O4 and a molecular weight of 520.51 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175888455
• Molecular Formula: C24H27F3N6O4
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.20
• IUPAC Name: (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1ccc2c(N)n[nH]c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26N6O2.C2HF3O2/c1-13(21(29)25-11-14-7-8-17-18(9-14)27-28-20(17)23)26-22(30)19-10-16(12-24-19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-9,13,16,19,24H,10-12H2,1H3,(H,25,29)(H,26,30)(H3,23,27,28);(H,6,7)/t13-,16-,19+;/m0./s1
• InChIKey: SFJXYYDFQIBLQB-WROXITFLSA-N
• XLogP: 2.05
• TPSA: 162.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175888455) is (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1ccc2c(N)n[nH]c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SFJXYYDFQIBLQB-WROXITFLSA-N. The full InChI is InChI=1S/C22H26N6O2.C2HF3O2/c1-13(21(29)25-11-14-7-8-17-18(9-14)27-28-20(17)23)26-22(30)19-10-16(12-24-19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-9,13,16,19,24H,10-12H2,1H3,(H,25,29)(H,26,30)(H3,23,27,28);(H,6,7)/t13-,16-,19+;/m0./s1.

What are the key properties of (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 520.51 g/mol, XLogP of 2.05, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175888455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).