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

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

(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 171108507) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name	(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID	171108507
Molecular Formula	C26H30F3N5O4
Molecular Weight	533.55 g/mol
Exact Mass	533.22
IUPAC Name	(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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)Cc1ccc[nH]c1=O)[C@H]1C=C[C@@H]2C1
InChI	InChI=1S/C26H30F3N5O4/c1-25(2,3)20(33-24(38)26(27,28)29)23(37)34-12-17-13-6-7-14(9-13)18(17)19(34)22(36)32-16(11-30)10-15-5-4-8-31-21(15)35/h4-8,13-14,16-20H,9-10,12H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t13-,14+,16+,17-,18+,19+,20-/m1/s1
InChIKey	WBDATOZCTJCHSZ-YYJXCGRLSA-N
XLogP	1.67
TPSA	135.16 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	1.67
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,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 171108507) is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

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

The canonical SMILES for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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)Cc1ccc[nH]c1=O)[C@H]1C=C[C@@H]2C1.

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

The InChIKey is WBDATOZCTJCHSZ-YYJXCGRLSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-25(2,3)20(33-24(38)26(27,28)29)23(37)34-12-17-13-6-7-14(9-13)18(17)19(34)22(36)32-16(11-30)10-15-5-4-8-31-21(15)35/h4-8,13-14,16-20H,9-10,12H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t13-,14+,16+,17-,18+,19+,20-/m1/s1.

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

(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 533.55 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 171108507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).