(1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

About (1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 166466394) has the molecular formula C25H30F5N5O4 and a molecular weight of 559.54 g/mol. Its IUPAC name is (1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name	(1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID	166466394
Molecular Formula	C25H30F5N5O4
Molecular Weight	559.54 g/mol
Exact Mass	559.22
IUPAC Name	(1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILES	CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@H]1C=C[C@@H]2C1(F)F
InChI	InChI=1S/C25H30F5N5O4/c1-23(2,3)18(34-22(39)25(28,29)30)21(38)35-10-13-14-4-5-15(24(14,26)27)16(13)17(35)20(37)33-12(9-31)8-11-6-7-32-19(11)36/h4-5,11-18H,6-8,10H2,1-3H3,(H,32,36)(H,33,37)(H,34,39)/t11-,12-,13+,14-,15+,16+,17-,18+/m0/s1
InChIKey	CBIZMUPHIJAGDX-SEHGZJMGSA-N
XLogP	1.51
TPSA	131.40 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of (1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 166466394) is (1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for (1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for (1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@H]1C=C[C@@H]2C1(F)F.

What is the InChIKey of (1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is CBIZMUPHIJAGDX-SEHGZJMGSA-N. The full InChI is InChI=1S/C25H30F5N5O4/c1-23(2,3)18(34-22(39)25(28,29)30)21(38)35-10-13-14-4-5-15(24(14,26)27)16(13)17(35)20(37)33-12(9-31)8-11-6-7-32-19(11)36/h4-5,11-18H,6-8,10H2,1-3H3,(H,32,36)(H,33,37)(H,34,39)/t11-,12-,13+,14-,15+,16+,17-,18+/m0/s1.

What are the key properties of (1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

(1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 559.54 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 166466394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).