[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

C21H19ClF3N5O2S3 — CID 159752347

About [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 159752347) has the molecular formula C21H19ClF3N5O2S3 and a molecular weight of 562.06 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
• PubChem CID: 159752347
• Molecular Formula: C21H19ClF3N5O2S3
• Molecular Weight: 562.06 g/mol
• Exact Mass: 561.03
• IUPAC Name: [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
• SMILES: O=C(N1CCCC1)N1CC(C(F)(F)F)C1c1cc(SCc2ccc(Cl)s2)n(C(=O)c2cscn2)n1
• InChI: InChI=1S/C21H19ClF3N5O2S3/c22-16-4-3-12(35-16)9-34-17-7-14(27-30(17)19(31)15-10-33-11-26-15)18-13(21(23,24)25)8-29(18)20(32)28-5-1-2-6-28/h3-4,7,10-11,13,18H,1-2,5-6,8-9H2
• InChIKey: NDUPHPPLQKROGM-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 71.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.06
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?

The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (CID 159752347) is [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?

The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(N1CCCC1)N1CC(C(F)(F)F)C1c1cc(SCc2ccc(Cl)s2)n(C(=O)c2cscn2)n1.

What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?

The InChIKey is NDUPHPPLQKROGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2S3/c22-16-4-3-12(35-16)9-34-17-7-14(27-30(17)19(31)15-10-33-11-26-15)18-13(21(23,24)25)8-29(18)20(32)28-5-1-2-6-28/h3-4,7,10-11,13,18H,1-2,5-6,8-9H2.

What are the key properties of [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?

[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 562.06 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(5-chlorothiophen-2-yl)methylsulfanyl]-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)azetidin-2-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 159752347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).