(1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide

C27H34F7N5O4 — CID 167424857

About (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide

(1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (PubChem CID 167424857) has the molecular formula C27H34F7N5O4 and a molecular weight of 625.59 g/mol. Its IUPAC name is (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
• PubChem CID: 167424857
• Molecular Formula: C27H34F7N5O4
• Molecular Weight: 625.59 g/mol
• Exact Mass: 625.25
• IUPAC Name: (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
• SMILES: C[C@@H]1C=C[C@H](C(F)F)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)C(F)(F)F)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)[C@H]21
• InChI: InChI=1S/C27H34F7N5O4/c1-12-5-6-15(20(28)29)16-11-39(23(42)19(25(2,3)4)38-24(43)26(30,31)27(32,33)34)18(17(12)16)22(41)37-14(10-35)9-13-7-8-36-21(13)40/h5-6,12-20H,7-9,11H2,1-4H3,(H,36,40)(H,37,41)(H,38,43)/t12-,13+,14+,15+,16-,17+,18+,19-/m1/s1
• InChIKey: SUZATFTWRGZTHZ-OQZODWCVSA-N
• XLogP: 2.78
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.59
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?

The IUPAC name of (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (CID 167424857) is (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide.

What is the SMILES notation for (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?

The canonical SMILES for (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide is C[C@@H]1C=C[C@H](C(F)F)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)C(F)(F)F)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)[C@H]21.

What is the InChIKey of (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?

The InChIKey is SUZATFTWRGZTHZ-OQZODWCVSA-N. The full InChI is InChI=1S/C27H34F7N5O4/c1-12-5-6-15(20(28)29)16-11-39(23(42)19(25(2,3)4)38-24(43)26(30,31)27(32,33)34)18(17(12)16)22(41)37-14(10-35)9-13-7-8-36-21(13)40/h5-6,12-20H,7-9,11H2,1-4H3,(H,36,40)(H,37,41)(H,38,43)/t12-,13+,14+,15+,16-,17+,18+,19-/m1/s1.

What are the key properties of (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?

(1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide has a molecular weight of 625.59 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide is sourced from PubChem (CID 167424857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).