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

C22H18ClF5N4O3S2 — CID 122514798

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

(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 122514798) has the molecular formula C22H18ClF5N4O3S2 and a molecular weight of 580.99 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 122514798
• Molecular Formula: C22H18ClF5N4O3S2
• Molecular Weight: 580.99 g/mol
• Exact Mass: 580.04
• IUPAC Name: (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)s3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H18ClF5N4O3S2/c1-11-16(25)7-18(32(11)37(34,35)14-4-2-13(24)3-5-14)20(33)30-8-12-6-17(29-9-15(12)23)19-10-31-21(36-19)22(26,27)28/h2-6,9-11,16,18H,7-8H2,1H3,(H,30,33)/t11-,16+,18-/m0/s1
• InChIKey: WOLHYQWSRJWVPI-LSKLOWJMSA-N
• XLogP: 4.82
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.99
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 122514798) is (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)s3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is WOLHYQWSRJWVPI-LSKLOWJMSA-N. The full InChI is InChI=1S/C22H18ClF5N4O3S2/c1-11-16(25)7-18(32(11)37(34,35)14-4-2-13(24)3-5-14)20(33)30-8-12-6-17(29-9-15(12)23)19-10-31-21(36-19)22(26,27)28/h2-6,9-11,16,18H,7-8H2,1H3,(H,30,33)/t11-,16+,18-/m0/s1.

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

(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 580.99 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122514798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).