3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

C54H54BCl3F8N8O8S2 — CID 159698598

About 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 159698598) has the molecular formula C54H54BCl3F8N8O8S2 and a molecular weight of 1276.36 g/mol. Its IUPAC name is 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• PubChem CID: 159698598
• Molecular Formula: C54H54BCl3F8N8O8S2
• Molecular Weight: 1276.36 g/mol
• Exact Mass: 1274.25
• IUPAC Name: 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• SMILES: CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.C[C@H]1CC[C@@H](C(=O)CCc2cc(Cl)nc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)CCc2cc(Cl)nc(Cl)c2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H21ClF4N4O3S.C19H19Cl2FN2O3S.C11H14BF3N2O2/c1-14-2-8-20(33(14)37(35,36)18-6-4-17(26)5-7-18)21(34)9-3-15-10-19(32-22(25)11-15)16-12-30-23(31-13-16)24(27,28)29;1-12-2-8-16(17(25)9-3-13-10-18(20)23-19(21)11-13)24(12)28(26,27)15-6-4-14(22)5-7-15;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15/h4-7,10-14,20H,2-3,8-9H2,1H3;4-7,10-12,16H,2-3,8-9H2,1H3;5-6H,1-4H3/t14-,20-;12-,16-;/m00./s1
• InChIKey: MXIHMTILUJWBNH-VPSWCZKDSA-N
• XLogP: 11.16
• TPSA: 204.70 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.36
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

The IUPAC name of 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (CID 159698598) is 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

The canonical SMILES for 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.C[C@H]1CC[C@@H](C(=O)CCc2cc(Cl)nc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)CCc2cc(Cl)nc(Cl)c2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

The InChIKey is MXIHMTILUJWBNH-VPSWCZKDSA-N. The full InChI is InChI=1S/C24H21ClF4N4O3S.C19H19Cl2FN2O3S.C11H14BF3N2O2/c1-14-2-8-20(33(14)37(35,36)18-6-4-17(26)5-7-18)21(34)9-3-15-10-19(32-22(25)11-15)16-12-30-23(31-13-16)24(27,28)29;1-12-2-8-16(17(25)9-3-13-10-18(20)23-19(21)11-13)24(12)28(26,27)15-6-4-14(22)5-7-15;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15/h4-7,10-14,20H,2-3,8-9H2,1H3;4-7,10-12,16H,2-3,8-9H2,1H3;5-6H,1-4H3/t14-,20-;12-,16-;/m00./s1.

What are the key properties of 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 1276.36 g/mol, XLogP of 11.16, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2,6-dichloro-4-pyridinyl)-1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159698598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).