(6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

C22H28F5N3O5 — CID 166170624

About (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 166170624) has the molecular formula C22H28F5N3O5 and a molecular weight of 509.47 g/mol. Its IUPAC name is (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 166170624
• Molecular Formula: C22H28F5N3O5
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.19
• IUPAC Name: (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1CC2(CC2)CN1C(=O)C1CCC(F)(F)C1)C(=O)COC(F)(F)F
• InChI: InChI=1S/C22H28F5N3O5/c23-21(24)3-1-13(8-21)19(34)30-11-20(4-5-20)9-15(30)18(33)29-14(7-12-2-6-28-17(12)32)16(31)10-35-22(25,26)27/h12-15H,1-11H2,(H,28,32)(H,29,33)/t12-,13?,14-,15-/m0/s1
• InChIKey: PEFDWMLFKINYJD-AKRBKJBTSA-N
• XLogP: 1.92
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 166170624) is (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1CC2(CC2)CN1C(=O)C1CCC(F)(F)C1)C(=O)COC(F)(F)F.

What is the InChIKey of (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is PEFDWMLFKINYJD-AKRBKJBTSA-N. The full InChI is InChI=1S/C22H28F5N3O5/c23-21(24)3-1-13(8-21)19(34)30-11-20(4-5-20)9-15(30)18(33)29-14(7-12-2-6-28-17(12)32)16(31)10-35-22(25,26)27/h12-15H,1-11H2,(H,28,32)(H,29,33)/t12-,13?,14-,15-/m0/s1.

What are the key properties of (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?

(6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 509.47 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 166170624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).