(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(1-methyl-3-oxopyrazolidin-4-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-(1-methyl-3-oxopyrazolidin-4-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-(1-methyl-3-oxopyrazolidin-4-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 166466463) has the molecular formula C25H33F3N6O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(1-methyl-3-oxopyrazolidin-4-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-(1-methyl-3-oxopyrazolidin-4-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	166466463
Molecular Formula	C25H33F3N6O4
Molecular Weight	538.57 g/mol
Exact Mass	538.25
IUPAC Name	(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(1-methyl-3-oxopyrazolidin-4-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	CN1CC(C[C@@H](C#N)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]2C=C[C@H]3C2)C(=O)N1
InChI	InChI=1S/C25H33F3N6O4/c1-24(2,3)19(31-23(38)25(26,27)28)22(37)34-11-16-12-5-6-13(7-12)17(16)18(34)21(36)30-15(9-29)8-14-10-33(4)32-20(14)35/h5-6,12-19H,7-8,10-11H2,1-4H3,(H,30,36)(H,31,38)(H,32,35)/t12-,13+,14?,15+,16-,17+,18+,19-/m1/s1
InChIKey	VHRMPTMFXXECQB-CFJLCORFSA-N
XLogP	0.72
TPSA	134.64 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(1-methyl-3-oxopyrazolidin-4-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-(1-methyl-3-oxopyrazolidin-4-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 166466463) is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(1-methyl-3-oxopyrazolidin-4-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-(1-methyl-3-oxopyrazolidin-4-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-(1-methyl-3-oxopyrazolidin-4-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 CN1CC(C[C@@H](C#N)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]2C=C[C@H]3C2)C(=O)N1.

What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(1-methyl-3-oxopyrazolidin-4-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 VHRMPTMFXXECQB-CFJLCORFSA-N. The full InChI is InChI=1S/C25H33F3N6O4/c1-24(2,3)19(31-23(38)25(26,27)28)22(37)34-11-16-12-5-6-13(7-12)17(16)18(34)21(36)30-15(9-29)8-14-10-33(4)32-20(14)35/h5-6,12-19H,7-8,10-11H2,1-4H3,(H,30,36)(H,31,38)(H,32,35)/t12-,13+,14?,15+,16-,17+,18+,19-/m1/s1.

What are the key properties of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(1-methyl-3-oxopyrazolidin-4-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-(1-methyl-3-oxopyrazolidin-4-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 538.57 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(1-methyl-3-oxopyrazolidin-4-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 166466463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).