1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile

C26H26F3N3O4S2 — CID 160932520

About 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 160932520) has the molecular formula C26H26F3N3O4S2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
• PubChem CID: 160932520
• Molecular Formula: C26H26F3N3O4S2
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.13
• IUPAC Name: 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
• SMILES: Cc1nc(C)c(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)CC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)s1
• InChI: InChI=1S/C26H26F3N3O4S2/c1-15-22(37-16(2)31-15)17-3-5-18(6-4-17)38(35,36)19-11-20(21(33)12-24(14-30)7-8-24)32(13-19)23(34)25(9-10-25)26(27,28)29/h3-6,19-20H,7-13H2,1-2H3/t19-,20+/m1/s1
• InChIKey: STLGYWPWAJZWIE-UXHICEINSA-N
• XLogP: 4.78
• TPSA: 108.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 160932520) is 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile is Cc1nc(C)c(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)CC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)s1.

What is the InChIKey of 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The InChIKey is STLGYWPWAJZWIE-UXHICEINSA-N. The full InChI is InChI=1S/C26H26F3N3O4S2/c1-15-22(37-16(2)31-15)17-3-5-18(6-4-17)38(35,36)19-11-20(21(33)12-24(14-30)7-8-24)32(13-19)23(34)25(9-10-25)26(27,28)29/h3-6,19-20H,7-13H2,1-2H3/t19-,20+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?

1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 565.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 160932520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).