[3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

C27H22F4N4O2S2 — CID 67518402

About [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

[3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 67518402) has the molecular formula C27H22F4N4O2S2 and a molecular weight of 574.63 g/mol. Its IUPAC name is [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
• PubChem CID: 67518402
• Molecular Formula: C27H22F4N4O2S2
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.11
• IUPAC Name: [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
• SMILES: O=C(c1cscn1)N1CCC(NC2CN(C(=O)c3sc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3F)C2)C1
• InChI: InChI=1S/C27H22F4N4O2S2/c28-23-20-6-3-16(15-1-4-17(5-2-15)27(29,30)31)9-22(20)39-24(23)26(37)35-11-19(12-35)33-18-7-8-34(10-18)25(36)21-13-38-14-32-21/h1-6,9,13-14,18-19,33H,7-8,10-12H2
• InChIKey: LOCXKJUKDCSZBE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The IUPAC name of [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 67518402) is [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The canonical SMILES for [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCC(NC2CN(C(=O)c3sc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3F)C2)C1.

What is the InChIKey of [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The InChIKey is LOCXKJUKDCSZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N4O2S2/c28-23-20-6-3-16(15-1-4-17(5-2-15)27(29,30)31)9-22(20)39-24(23)26(37)35-11-19(12-35)33-18-7-8-34(10-18)25(36)21-13-38-14-32-21/h1-6,9,13-14,18-19,33H,7-8,10-12H2.

What are the key properties of [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

[3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 574.63 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 67518402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).