3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C22H28F5N5O5 — CID 167338827

About 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 167338827) has the molecular formula C22H28F5N5O5 and a molecular weight of 537.49 g/mol. Its IUPAC name is 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 167338827
• Molecular Formula: C22H28F5N5O5
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.20
• IUPAC Name: 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• SMILES: N#C[C@@H](C[C@@H]1CCCNC1=O)C1(C(N)=O)C2CCCC2CN1C(=O)[C@H](COC(F)F)NC(=O)C(F)(F)F
• InChI: InChI=1S/C22H28F5N5O5/c23-20(24)37-10-15(31-19(36)22(25,26)27)17(34)32-9-12-3-1-5-14(12)21(32,18(29)35)13(8-28)7-11-4-2-6-30-16(11)33/h11-15,20H,1-7,9-10H2,(H2,29,35)(H,30,33)(H,31,36)/t11-,12?,13+,14?,15-,21?/m0/s1
• InChIKey: BDTNXBSBVXLYMS-YUIMUEIVSA-N
• XLogP: 0.81
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 167338827) is 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is N#C[C@@H](C[C@@H]1CCCNC1=O)C1(C(N)=O)C2CCCC2CN1C(=O)[C@H](COC(F)F)NC(=O)C(F)(F)F.

What is the InChIKey of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is BDTNXBSBVXLYMS-YUIMUEIVSA-N. The full InChI is InChI=1S/C22H28F5N5O5/c23-20(24)37-10-15(31-19(36)22(25,26)27)17(34)32-9-12-3-1-5-14(12)21(32,18(29)35)13(8-28)7-11-4-2-6-30-16(11)33/h11-15,20H,1-7,9-10H2,(H2,29,35)(H,30,33)(H,31,36)/t11-,12?,13+,14?,15-,21?/m0/s1.

What are the key properties of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 537.49 g/mol, XLogP of 0.81, 9 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-oxopiperidin-3-yl]ethyl]-2-[(2S)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 167338827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).