(1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C25H31F4N5O4 — CID 166466336

About (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 166466336) has the molecular formula C25H31F4N5O4 and a molecular weight of 541.55 g/mol. Its IUPAC name is (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• PubChem CID: 166466336
• Molecular Formula: C25H31F4N5O4
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.23
• IUPAC Name: (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3C=C[C@@H]([C@H]3F)[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C25H31F4N5O4/c1-24(2,3)19(33-23(38)25(27,28)29)22(37)34-10-15-13-4-5-14(17(13)26)16(15)18(34)21(36)32-12(9-30)8-11-6-7-31-20(11)35/h4-5,11-19H,6-8,10H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t11-,12-,13-,14+,15+,16-,17-,18-,19+/m0/s1
• InChIKey: WPNQXEQPSKCIGU-XJOFGTQPSA-N
• XLogP: 1.21
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 166466336) is (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3C=C[C@@H]([C@H]3F)[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.

What is the InChIKey of (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is WPNQXEQPSKCIGU-XJOFGTQPSA-N. The full InChI is InChI=1S/C25H31F4N5O4/c1-24(2,3)19(33-23(38)25(27,28)29)22(37)34-10-15-13-4-5-14(17(13)26)16(15)18(34)21(36)32-12(9-30)8-11-6-7-31-20(11)35/h4-5,11-19H,6-8,10H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t11-,12-,13-,14+,15+,16-,17-,18-,19+/m0/s1.

What are the key properties of (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

(1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 166466336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).