3-[(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 3-[(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

3-[(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 167424995) has the molecular formula C25H30F5N5O4 and a molecular weight of 559.54 g/mol. Its IUPAC name is 3-[(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	3-[(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	167424995
Molecular Formula	C25H30F5N5O4
Molecular Weight	559.54 g/mol
Exact Mass	559.22
IUPAC Name	3-[(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)N1CC2C3C=CC(C2C1(C(N)=O)[C@@H](C#N)C[C@H]1CCNC1=O)C3(F)F
InChI	InChI=1S/C25H30F5N5O4/c1-22(2,3)17(34-21(39)25(28,29)30)19(37)35-10-13-14-4-5-15(24(14,26)27)16(13)23(35,20(32)38)12(9-31)8-11-6-7-33-18(11)36/h4-5,11-17H,6-8,10H2,1-3H3,(H2,32,38)(H,33,36)(H,34,39)/t11-,12-,13?,14?,15?,16?,17-,23?/m1/s1
InChIKey	DBYWBKQYNORXNU-FRWDXLFFSA-N
XLogP	1.50
TPSA	145.39 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	1.50
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 3-[(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 3-[(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 167424995) is 3-[(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 3-[(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 3-[(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)N1CC2C3C=CC(C2C1(C(N)=O)[C@@H](C#N)C[C@H]1CCNC1=O)C3(F)F.

What is the InChIKey of 3-[(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 DBYWBKQYNORXNU-FRWDXLFFSA-N. The full InChI is InChI=1S/C25H30F5N5O4/c1-22(2,3)17(34-21(39)25(28,29)30)19(37)35-10-13-14-4-5-15(24(14,26)27)16(13)23(35,20(32)38)12(9-31)8-11-6-7-33-18(11)36/h4-5,11-17H,6-8,10H2,1-3H3,(H2,32,38)(H,33,36)(H,34,39)/t11-,12-,13?,14?,15?,16?,17-,23?/m1/s1.

What are the key properties of 3-[(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?

3-[(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 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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 167424995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).