1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one

C107H115Cl4F7N6O17 — CID 159439783

About 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one

1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one (PubChem CID 159439783) has the molecular formula C107H115Cl4F7N6O17 and a molecular weight of 2031.92 g/mol. Its IUPAC name is 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one
• PubChem CID: 159439783
• Molecular Formula: C107H115Cl4F7N6O17
• Molecular Weight: 2031.92 g/mol
• Exact Mass: 2028.70
• IUPAC Name: 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one
• SMILES: CC(F)(F)OC1CC(N2CCN(C3CCC(CC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)CC3)C2=O)C1.CC(F)(F)Oc1ccc(-c2cnn(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cc1F.CC(F)(F)c1ccc(CCC(=O)C2CCC(CC(=O)[C@H]3C[C@H](O)c4cc(Cl)ccc4O3)CC2)nc1.Cc1ccc(C2CC(=O)N(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)C2)cc1
• InChI: InChI=1S/C27H24ClF3N2O4.C27H30ClF2NO4.C27H28ClNO4.C26H33ClF2N2O5/c1-25(30,31)37-23-4-2-15(6-19(23)29)16-10-32-33(11-16)27-12-26(13-27,14-27)9-21(35)24-8-20(34)18-7-17(28)3-5-22(18)36-24;1-27(29,30)18-6-8-20(31-15-18)9-10-22(32)17-4-2-16(3-5-17)12-24(34)26-14-23(33)21-13-19(28)7-11-25(21)35-26;1-16-2-4-17(5-3-16)18-8-25(32)29(12-18)27-13-26(14-27,15-27)11-22(31)24-10-21(30)20-9-19(28)6-7-23(20)33-24;1-26(28,29)36-19-12-18(13-19)31-9-8-30(25(31)34)17-5-2-15(3-6-17)10-22(33)24-14-21(32)20-11-16(27)4-7-23(20)35-24/h2-7,10-11,20,24,34H,8-9,12-14H2,1H3;6-8,11,13,15-17,23,26,33H,2-5,9-10,12,14H2,1H3;2-7,9,18,21,24,30H,8,10-15H2,1H3;4,7,11,15,17-19,21,24,32H,2-3,5-6,8-10,12-14H2,1H3/t20-,24+,26?,27?;16?,17?,23-,26+;18?,21-,24-,26?,27?;15?,17?,18?,19?,21-,24-/m1011/s1
• InChIKey: LSAHPRVGWGKRKJ-CUIFABJTSA-N
• XLogP: 21.73
• TPSA: 296.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2031.92
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one?

The IUPAC name of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one (CID 159439783) is 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one?

The canonical SMILES for 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one is CC(F)(F)OC1CC(N2CCN(C3CCC(CC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)CC3)C2=O)C1.CC(F)(F)Oc1ccc(-c2cnn(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cc1F.CC(F)(F)c1ccc(CCC(=O)C2CCC(CC(=O)[C@H]3C[C@H](O)c4cc(Cl)ccc4O3)CC2)nc1.Cc1ccc(C2CC(=O)N(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)C2)cc1.

What is the InChIKey of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one?

The InChIKey is LSAHPRVGWGKRKJ-CUIFABJTSA-N. The full InChI is InChI=1S/C27H24ClF3N2O4.C27H30ClF2NO4.C27H28ClNO4.C26H33ClF2N2O5/c1-25(30,31)37-23-4-2-15(6-19(23)29)16-10-32-33(11-16)27-12-26(13-27,14-27)9-21(35)24-8-20(34)18-7-17(28)3-5-22(18)36-24;1-27(29,30)18-6-8-20(31-15-18)9-10-22(32)17-4-2-16(3-5-17)12-24(34)26-14-23(33)21-13-19(28)7-11-25(21)35-26;1-16-2-4-17(5-3-16)18-8-25(32)29(12-18)27-13-26(14-27,15-27)11-22(31)24-10-21(30)20-9-19(28)6-7-23(20)33-24;1-26(28,29)36-19-12-18(13-19)31-9-8-30(25(31)34)17-5-2-15(3-6-17)10-22(33)24-14-21(32)20-11-16(27)4-7-23(20)35-24/h2-7,10-11,20,24,34H,8-9,12-14H2,1H3;6-8,11,13,15-17,23,26,33H,2-5,9-10,12,14H2,1H3;2-7,9,18,21,24,30H,8,10-15H2,1H3;4,7,11,15,17-19,21,24,32H,2-3,5-6,8-10,12-14H2,1H3/t20-,24+,26?,27?;16?,17?,23-,26+;18?,21-,24-,26?,27?;15?,17?,18?,19?,21-,24-/m1011/s1.

What are the key properties of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one?

1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one has a molecular weight of 2031.92 g/mol, XLogP of 21.73, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)-3-fluorophenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-4-(4-methylphenyl)pyrrolidin-2-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;1-[4-[2-[(2R,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 159439783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).