3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

C25H34F3N5O4 — CID 167425119

About 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (PubChem CID 167425119) has the molecular formula C25H34F3N5O4 and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
• PubChem CID: 167425119
• Molecular Formula: C25H34F3N5O4
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.27
• IUPAC Name: 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
• SMILES: [2H]C1C([2H])C2CC1C1CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C(N)=O)([C@@H](C#N)C[C@H]3CCNC3=O)C21
• InChI: InChI=1S/C25H34F3N5O4/c1-23(2,3)18(32-22(37)25(26,27)28)20(35)33-11-16-12-4-5-13(8-12)17(16)24(33,21(30)36)15(10-29)9-14-6-7-31-19(14)34/h12-18H,4-9,11H2,1-3H3,(H2,30,36)(H,31,34)(H,32,37)/t12?,13?,14-,15-,16?,17?,18-,24?/m1/s1/i4D,5D/t4?,5?,12?,13?,14-,15-,16?,17?,18-,24?
• InChIKey: DPYFLYORYWOXJX-DDKXQEOISA-N
• XLogP: 1.47
• TPSA: 145.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (CID 167425119) is 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.

What is the SMILES notation for 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The canonical SMILES for 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is [2H]C1C([2H])C2CC1C1CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C(N)=O)([C@@H](C#N)C[C@H]3CCNC3=O)C21.

What is the InChIKey of 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The InChIKey is DPYFLYORYWOXJX-DDKXQEOISA-N. The full InChI is InChI=1S/C25H34F3N5O4/c1-23(2,3)18(32-22(37)25(26,27)28)20(35)33-11-16-12-4-5-13(8-12)17(16)24(33,21(30)36)15(10-29)9-14-6-7-31-19(14)34/h12-18H,4-9,11H2,1-3H3,(H2,30,36)(H,31,34)(H,32,37)/t12?,13?,14-,15-,16?,17?,18-,24?/m1/s1/i4D,5D/t4?,5?,12?,13?,14-,15-,16?,17?,18-,24?.

What are the key properties of 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide has a molecular weight of 527.58 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is sourced from PubChem (CID 167425119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).