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

C₃₃H₃₅F₄N₅O₃S — CID 166491184

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

Tert-butyl (2S,5R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 166491184) has the molecular formula C₃₃H₃₅F₄N₅O₃S and a molecular weight of 657.73 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2S,5R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-5-methylpyrrolidine-1-carboxylate
• PubChem CID: 166491184
• Molecular Formula: C₃₃H₃₅F₄N₅O₃S
• Molecular Weight: 657.73 g/mol
• Exact Mass: 657.24
• IUPAC Name: tert-butyl (2S,5R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-5-methylpyrrolidine-1-carboxylate
• SMILES: CCn1cc(-c2c(F)cccc2[C@@H]2CN(C(=O)/C=C/[C@@H]3CC[C@@H](C)N3C(=O)OC(C)(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C33H35F4N5O3S/c1-6-41-17-25(30(39-41)33(35,36)37)29-22(8-7-9-26(29)34)24-16-40(18-27-23(24)14-21(15-38)46-27)28(43)13-12-20-11-10-19(2)42(20)31(44)45-32(3,4)5/h7-9,12-14,17,19-20,24H,6,10-11,16,18H2,1-5H3/b13-12+/t19-,20+,24+/m1/s1
• InChIKey: UQPBGQINZIIQFM-GDGMWQRGSA-N
• XLogP: 7.48
• 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	657.73
LogP ≤ 5	7.48
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 (2S,5R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-5-methylpyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl (2S,5R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-5-methylpyrrolidine-1-carboxylate (CID 166491184) is tert-butyl (2S,5R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-5-methylpyrrolidine-1-carboxylate.

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

The canonical SMILES for Tert-butyl (2S,5R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-5-methylpyrrolidine-1-carboxylate is CCn1cc(-c2c(F)cccc2[C@@H]2CN(C(=O)/C=C/[C@@H]3CC[C@@H](C)N3C(=O)OC(C)(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1.

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

The InChIKey is UQPBGQINZIIQFM-GDGMWQRGSA-N. The full InChI is InChI=1S/C33H35F4N5O3S/c1-6-41-17-25(30(39-41)33(35,36)37)29-22(8-7-9-26(29)34)24-16-40(18-27-23(24)14-21(15-38)46-27)28(43)13-12-20-11-10-19(2)42(20)31(44)45-32(3,4)5/h7-9,12-14,17,19-20,24H,6,10-11,16,18H2,1-5H3/b13-12+/t19-,20+,24+/m1/s1.

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

Tert-butyl (2S,5R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 657.73 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2S,5R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 166491184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166491184 — identifiers, structure, computed properties (public domain)

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