(2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide

C22H17ClF5N5O3S — CID 139564072

About (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide

(2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 139564072) has the molecular formula C22H17ClF5N5O3S and a molecular weight of 561.92 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 139564072
• Molecular Formula: C22H17ClF5N5O3S
• Molecular Weight: 561.92 g/mol
• Exact Mass: 561.07
• IUPAC Name: (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cn(-c3cnc(C(F)(F)F)s3)nc2Cl)N1C(=O)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H17ClF5N5O3S/c1-10-14(25)6-15(33(10)20(36)17(34)11-2-4-13(24)5-3-11)19(35)29-7-12-9-32(31-18(12)23)16-8-30-21(37-16)22(26,27)28/h2-5,8-10,14-15H,6-7H2,1H3,(H,29,35)/t10-,14+,15-/m0/s1
• InChIKey: NZPAUUUGHIPCAP-VQISRLSMSA-N
• XLogP: 3.97
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.92
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide (CID 139564072) is (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cn(-c3cnc(C(F)(F)F)s3)nc2Cl)N1C(=O)C(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide?

The InChIKey is NZPAUUUGHIPCAP-VQISRLSMSA-N. The full InChI is InChI=1S/C22H17ClF5N5O3S/c1-10-14(25)6-15(33(10)20(36)17(34)11-2-4-13(24)5-3-11)19(35)29-7-12-9-32(31-18(12)23)16-8-30-21(37-16)22(26,27)28/h2-5,8-10,14-15H,6-7H2,1H3,(H,29,35)/t10-,14+,15-/m0/s1.

What are the key properties of (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide?

(2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 561.92 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139564072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).