tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate

C34H38F3N5O3S — CID 166491391

About tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate (PubChem CID 166491391) has the molecular formula C34H38F3N5O3S and a molecular weight of 653.77 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 166491391
• Molecular Formula: C34H38F3N5O3S
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.26
• IUPAC Name: tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate
• SMILES: CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/[C@H]3CC(C)(C)CN3C(=O)OC(C)(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C34H38F3N5O3S/c1-7-41-18-27(30(39-41)34(35,36)37)24-11-9-8-10-23(24)26-17-40(19-28-25(26)14-22(16-38)46-28)29(43)13-12-21-15-33(5,6)20-42(21)31(44)45-32(2,3)4/h8-14,18,21,26H,7,15,17,19-20H2,1-6H3/b13-12+/t21-,26-/m0/s1
• InChIKey: XPOLKCUBLCPEJT-ONKPFOERSA-N
• XLogP: 7.59
• TPSA: 91.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate (CID 166491391) is tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate is CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/[C@H]3CC(C)(C)CN3C(=O)OC(C)(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1.

What is the InChIKey of tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate?

The InChIKey is XPOLKCUBLCPEJT-ONKPFOERSA-N. The full InChI is InChI=1S/C34H38F3N5O3S/c1-7-41-18-27(30(39-41)34(35,36)37)24-11-9-8-10-23(24)26-17-40(19-28-25(26)14-22(16-38)46-28)29(43)13-12-21-15-33(5,6)20-42(21)31(44)45-32(2,3)4/h8-14,18,21,26H,7,15,17,19-20H2,1-6H3/b13-12+/t21-,26-/m0/s1.

What are the key properties of tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate has a molecular weight of 653.77 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-4,4-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 166491391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).