3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C27H32F5N5O5 — CID 167424856

About 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167424856) has the molecular formula C27H32F5N5O5 and a molecular weight of 601.57 g/mol. Its IUPAC name is 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• PubChem CID: 167424856
• Molecular Formula: C27H32F5N5O5
• Molecular Weight: 601.57 g/mol
• Exact Mass: 601.23
• IUPAC Name: 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• SMILES: C[C@@H](OC1CC1)[C@H](NC(=O)C(F)(F)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1(C(N)=O)[C@@H](C#N)C[C@H]1CCNC1=O
• InChI: InChI=1S/C27H32F5N5O5/c1-12(42-17-4-5-17)20(36-24(41)26(28,29)27(30,31)32)22(39)37-11-18-13-2-3-14(8-13)19(18)25(37,23(34)40)16(10-33)9-15-6-7-35-21(15)38/h2-3,12-20H,4-9,11H2,1H3,(H2,34,40)(H,35,38)(H,36,41)/t12-,13?,14?,15-,16-,18?,19?,20+,25?/m1/s1
• InChIKey: IXKJWADORDOLQT-NXVNGIQSSA-N
• XLogP: 1.41
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.57
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167424856) is 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is C[C@@H](OC1CC1)[C@H](NC(=O)C(F)(F)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1(C(N)=O)[C@@H](C#N)C[C@H]1CCNC1=O.

What is the InChIKey of 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is IXKJWADORDOLQT-NXVNGIQSSA-N. The full InChI is InChI=1S/C27H32F5N5O5/c1-12(42-17-4-5-17)20(36-24(41)26(28,29)27(30,31)32)22(39)37-11-18-13-2-3-14(8-13)19(18)25(37,23(34)40)16(10-33)9-15-6-7-35-21(15)38/h2-3,12-20H,4-9,11H2,1H3,(H2,34,40)(H,35,38)(H,36,41)/t12-,13?,14?,15-,16-,18?,19?,20+,25?/m1/s1.

What are the key properties of 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 601.57 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167424856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).