(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H32F5N5O4 — CID 174069071

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 174069071) has the molecular formula C24H32F5N5O4 and a molecular weight of 549.54 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 174069071
• Molecular Formula: C24H32F5N5O4
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.24
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C[C@H]1CNC(=O)[C@@H]1C[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C(F)F)C2(C)C
• InChI: InChI=1S/C24H32F5N5O4/c1-10-8-31-17(35)12(10)6-11(7-30)32-18(36)15-14-13(22(14,2)3)9-34(15)19(37)16(23(4,5)20(25)26)33-21(38)24(27,28)29/h10-16,20H,6,8-9H2,1-5H3,(H,31,35)(H,32,36)(H,33,38)/t10-,11-,12+,13-,14-,15-,16+/m0/s1
• InChIKey: RSJXWEQXQMTANT-NDTOZGPPSA-N
• XLogP: 1.59
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 174069071) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@H]1CNC(=O)[C@@H]1C[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C(F)F)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RSJXWEQXQMTANT-NDTOZGPPSA-N. The full InChI is InChI=1S/C24H32F5N5O4/c1-10-8-31-17(35)12(10)6-11(7-30)32-18(36)15-14-13(22(14,2)3)9-34(15)19(37)16(23(4,5)20(25)26)33-21(38)24(27,28)29/h10-16,20H,6,8-9H2,1-5H3,(H,31,35)(H,32,36)(H,33,38)/t10-,11-,12+,13-,14-,15-,16+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 549.54 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 174069071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).