3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide

C93H90ClF21N16O16S4 — CID 158031101

About 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide

3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 158031101) has the molecular formula C93H90ClF21N16O16S4 and a molecular weight of 2250.52 g/mol. Its IUPAC name is 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide
• PubChem CID: 158031101
• Molecular Formula: C93H90ClF21N16O16S4
• Molecular Weight: 2250.52 g/mol
• Exact Mass: 2248.50
• IUPAC Name: 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide
• SMILES: COC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(N3CC(OC(F)(F)F)C3)nc(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(OCCOC(F)(F)F)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2Cl)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H27F5N4O4S.C24H22F5N5O4S.C22H19ClF5N5O3S.C22H22F6N2O5S/c1-14-20(27)11-21(34(14)39(36,37)19-7-4-16(26)5-8-19)22(35)9-6-17-10-23(32-24(31-17)15-2-3-15)33-12-18(13-33)38-25(28,29)30;1-38-13-17-4-7-21(34(17)39(36,37)18-5-2-16(25)3-6-18)22(35)31-9-14-8-20(30-12-19(14)26)15-10-32-23(33-11-15)24(27,28)29;1-12-17(25)8-18(33(12)37(35,36)16-5-3-14(24)4-6-16)19(34)7-2-13-11-32(31-20(13)23)15-9-29-21(30-10-15)22(26,27)28;1-13-17(24)11-19(30(13)36(32,33)16-5-2-14(23)3-6-16)20(31)7-4-15-10-21(18(25)12-29-15)34-8-9-35-22(26,27)28/h4-5,7-8,10,14-15,18,20-21H,2-3,6,9,11-13H2,1H3;2-3,5-6,8,10-12,17,21H,4,7,9,13H2,1H3,(H,31,35);3-6,9-12,17-18H,2,7-8H2,1H3;2-3,5-6,10,12-13,17,19H,4,7-9,11H2,1H3/t14-,20+,21-;17-,21+;12-,17+,18-;13-,17+,19-/m0100/s1
• InChIKey: FHELYAZBUNUKMD-VXZHHXQLSA-N
• XLogP: 15.36
• TPSA: 390.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2250.52
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide (CID 158031101) is 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide is COC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(N3CC(OC(F)(F)F)C3)nc(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(OCCOC(F)(F)F)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2Cl)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide?

The InChIKey is FHELYAZBUNUKMD-VXZHHXQLSA-N. The full InChI is InChI=1S/C25H27F5N4O4S.C24H22F5N5O4S.C22H19ClF5N5O3S.C22H22F6N2O5S/c1-14-20(27)11-21(34(14)39(36,37)19-7-4-16(26)5-8-19)22(35)9-6-17-10-23(32-24(31-17)15-2-3-15)33-12-18(13-33)38-25(28,29)30;1-38-13-17-4-7-21(34(17)39(36,37)18-5-2-16(25)3-6-18)22(35)31-9-14-8-20(30-12-19(14)26)15-10-32-23(33-11-15)24(27,28)29;1-12-17(25)8-18(33(12)37(35,36)16-5-3-14(24)4-6-16)19(34)7-2-13-11-32(31-20(13)23)15-9-29-21(30-10-15)22(26,27)28;1-13-17(24)11-19(30(13)36(32,33)16-5-2-14(23)3-6-16)20(31)7-4-15-10-21(18(25)12-29-15)34-8-9-35-22(26,27)28/h4-5,7-8,10,14-15,18,20-21H,2-3,6,9,11-13H2,1H3;2-3,5-6,8,10-12,17,21H,4,7,9,13H2,1H3,(H,31,35);3-6,9-12,17-18H,2,7-8H2,1H3;2-3,5-6,10,12-13,17,19H,4,7-9,11H2,1H3/t14-,20+,21-;17-,21+;12-,17+,18-;13-,17+,19-/m0100/s1.

What are the key properties of 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide?

3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 2250.52 g/mol, XLogP of 15.36, 34 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 158031101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).