(2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride

C19H28ClN5O3 — CID 171780718

About (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride

(2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride (PubChem CID 171780718) has the molecular formula C19H28ClN5O3 and a molecular weight of 412.94 g/mol. Its IUPAC name is (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride
• PubChem CID: 171780718
• Molecular Formula: C19H28ClN5O3
• Molecular Weight: 412.94 g/mol
• Exact Mass: 412.21
• IUPAC Name: (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride
• SMILES: Cl.[2H]C([2H])([2H])N[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ncccc12
• InChI: InChI=1S/C19H27N5O3.ClH/c1-18(2,3)8-12(21-4)16(26)24-10-19(9-13(24)14(20)25)11-6-5-7-22-15(11)23-17(19)27;/h5-7,12-13,21H,8-10H2,1-4H3,(H2,20,25)(H,22,23,27);1H/t12-,13-,19-;/m0./s1/i4D3
• InChIKey: ZMSRQBUPRZQANO-VUSSKBBCSA-N
• XLogP: 0.80
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.94
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?

The IUPAC name of (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride (CID 171780718) is (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride.

What is the SMILES notation for (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?

The canonical SMILES for (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride is Cl.[2H]C([2H])([2H])N[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ncccc12.

What is the InChIKey of (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?

The InChIKey is ZMSRQBUPRZQANO-VUSSKBBCSA-N. The full InChI is InChI=1S/C19H27N5O3.ClH/c1-18(2,3)8-12(21-4)16(26)24-10-19(9-13(24)14(20)25)11-6-5-7-22-15(11)23-17(19)27;/h5-7,12-13,21H,8-10H2,1-4H3,(H2,20,25)(H,22,23,27);1H/t12-,13-,19-;/m0./s1/i4D3;.

What are the key properties of (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?

(2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R)-1'-[(2S)-4,4-dimethyl-2-(trideuteriomethylamino)pentanoyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride is sourced from PubChem (CID 171780718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).