1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one

C49H41F11N6O7S2 — CID 157383315

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
SMILESCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)cc(F)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22F5N3O4S.C24H19F6N3O3S/c1-37-24-11-16(15-2-9-23(31-13-15)25(28,29)30)10-19(32-24)5-8-22(34)21-12-18(27)14-33(21)38(35,36)20-6-3-17(26)4-7-20;25-16-2-5-19(6-3-16)37(35,36)33-13-17(26)11-20(33)21(34)7-4-18-9-15(10-23(27)32-18)14-1-8-22(31-12-14)24(28,29)30/h2-4,6-7,9-11,13,18,21H,5,8,12,14H2,1H3;1-3,5-6,8-10,12,17,20H,4,7,11,13H2/t18-,21+;17-,20+/m11/s1
InChIKeyBLDIOAUDINYBFW-JKFOZAFUSA-N
MW1099.01 g/mol
LogP9.36
Rot. Bonds15

About 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one (PubChem CID 157383315) has the molecular formula C49H41F11N6O7S2 and a molecular weight of 1099.01 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
PubChem CID157383315
Molecular FormulaC49H41F11N6O7S2
Molecular Weight1099.01 g/mol
Exact Mass1098.23
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
SMILESCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)cc(F)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22F5N3O4S.C24H19F6N3O3S/c1-37-24-11-16(15-2-9-23(31-13-15)25(28,29)30)10-19(32-24)5-8-22(34)21-12-18(27)14-33(21)38(35,36)20-6-3-17(26)4-7-20;25-16-2-5-19(6-3-16)37(35,36)33-13-17(26)11-20(33)21(34)7-4-18-9-15(10-23(27)32-18)14-1-8-22(31-12-14)24(28,29)30/h2-4,6-7,9-11,13,18,21H,5,8,12,14H2,1H3;1-3,5-6,8-10,12,17,20H,4,7,11,13H2/t18-,21+;17-,20+/m11/s1
InChIKeyBLDIOAUDINYBFW-JKFOZAFUSA-N
XLogP9.36
TPSA169.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.01
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one with MolForge

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Related Compounds

US11236046, Example 118
CID 118019691
(2S,4R,5S)-N-[[2-[6-(difluoromethoxy)pyridin-3-yl]-5-(trifluoromethyl)pyridin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489864
N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514959
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123161340
1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123188877
1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide
CID 123353817
(2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 137409554
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methyl]pyrrolidine-2-carboxamide
CID 144826236
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one
CID 146756335
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
CID 147078179
1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
CID 147727848
1-[1-[(5-Fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
CID 147727849

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one (CID 157383315) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one is COc1cc(-c2ccc(C(F)(F)F)nc2)cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)cc(F)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
The InChIKey is BLDIOAUDINYBFW-JKFOZAFUSA-N. The full InChI is InChI=1S/C25H22F5N3O4S.C24H19F6N3O3S/c1-37-24-11-16(15-2-9-23(31-13-15)25(28,29)30)10-19(32-24)5-8-22(34)21-12-18(27)14-33(21)38(35,36)20-6-3-17(26)4-7-20;25-16-2-5-19(6-3-16)37(35,36)33-13-17(26)11-20(33)21(34)7-4-18-9-15(10-23(27)32-18)14-1-8-22(31-12-14)24(28,29)30/h2-4,6-7,9-11,13,18,21H,5,8,12,14H2,1H3;1-3,5-6,8-10,12,17,20H,4,7,11,13H2/t18-,21+;17-,20+/m11/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one has a molecular weight of 1099.01 g/mol, XLogP of 9.36, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 157383315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).