1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide

C109H120Cl3F9N8O18 — CID 160908509

About 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide

1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 160908509) has the molecular formula C109H120Cl3F9N8O18 and a molecular weight of 2107.54 g/mol. Its IUPAC name is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

• Compound Name: 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide
• PubChem CID: 160908509
• Molecular Formula: C109H120Cl3F9N8O18
• Molecular Weight: 2107.54 g/mol
• Exact Mass: 2104.76
• IUPAC Name: 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide
• SMILES: CC(F)(F)OC1CC(OCC(=O)NC23CCC(CC(=O)[C@H]4C[C@@H](O)c5cc(F)c(F)cc5O4)(CC2)CC3)C1.CC(F)(F)Oc1ccc(-c2cnn(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cc1.CC(F)(F)c1ccc(CCC(=O)C23CCC(CC(=O)[C@@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(CC2)CC3)nc1.CC(F)c1cnc(N2CCN(C3CCC(CC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)CC3)C2=O)cn1
• InChI: InChI=1S/C29H32ClF2NO4.C27H25ClF2N2O4.C27H33F4NO6.C26H30ClFN4O4/c1-27(31,32)18-2-4-20(33-17-18)5-7-26(36)29-11-8-28(9-12-29,10-13-29)16-23(35)25-15-22(34)21-14-19(30)3-6-24(21)37-25;1-25(29,30)36-19-5-2-16(3-6-19)17-11-31-32(12-17)27-13-26(14-27,15-27)10-22(34)24-9-21(33)20-8-18(28)4-7-23(20)35-24;1-25(30,31)38-16-8-15(9-16)36-14-24(35)32-27-5-2-26(3-6-27,4-7-27)13-21(34)23-12-20(33)17-10-18(28)19(29)11-22(17)37-23;1-15(28)20-13-30-25(14-29-20)32-9-8-31(26(32)35)18-5-2-16(3-6-18)10-22(34)24-12-21(33)19-11-17(27)4-7-23(19)36-24/h2-4,6,14,17,22,25,34H,5,7-13,15-16H2,1H3;2-8,11-12,21,24,33H,9-10,13-15H2,1H3;10-11,15-16,20,23,33H,2-9,12-14H2,1H3,(H,32,35);4,7,11,13-16,18,21,24,33H,2-3,5-6,8-10,12H2,1H3/t22-,25+,28?,29?;21-,24-,26?,27?;15?,16?,20-,23-,26?,27?;15?,16?,18?,21-,24-/m1111/s1
• InChIKey: SQLQWZVTLUHSKN-BWMAINBXSA-N
• XLogP: 21.75
• TPSA: 340.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2107.54
LogP ≤ 5	21.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide?

The IUPAC name of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide (CID 160908509) is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide.

What is the SMILES notation for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide?

The canonical SMILES for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide is CC(F)(F)OC1CC(OCC(=O)NC23CCC(CC(=O)[C@H]4C[C@@H](O)c5cc(F)c(F)cc5O4)(CC2)CC3)C1.CC(F)(F)Oc1ccc(-c2cnn(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cc1.CC(F)(F)c1ccc(CCC(=O)C23CCC(CC(=O)[C@@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(CC2)CC3)nc1.CC(F)c1cnc(N2CCN(C3CCC(CC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)CC3)C2=O)cn1.

What is the InChIKey of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide?

The InChIKey is SQLQWZVTLUHSKN-BWMAINBXSA-N. The full InChI is InChI=1S/C29H32ClF2NO4.C27H25ClF2N2O4.C27H33F4NO6.C26H30ClFN4O4/c1-27(31,32)18-2-4-20(33-17-18)5-7-26(36)29-11-8-28(9-12-29,10-13-29)16-23(35)25-15-22(34)21-14-19(30)3-6-24(21)37-25;1-25(29,30)36-19-5-2-16(3-6-19)17-11-31-32(12-17)27-13-26(14-27,15-27)10-22(34)24-9-21(33)20-8-18(28)4-7-23(20)35-24;1-25(30,31)38-16-8-15(9-16)36-14-24(35)32-27-5-2-26(3-6-27,4-7-27)13-21(34)23-12-20(33)17-10-18(28)19(29)11-22(17)37-23;1-15(28)20-13-30-25(14-29-20)32-9-8-31(26(32)35)18-5-2-16(3-6-18)10-22(34)24-12-21(33)19-11-17(27)4-7-23(19)36-24/h2-4,6,14,17,22,25,34H,5,7-13,15-16H2,1H3;2-8,11-12,21,24,33H,9-10,13-15H2,1H3;10-11,15-16,20,23,33H,2-9,12-14H2,1H3,(H,32,35);4,7,11,13-16,18,21,24,33H,2-3,5-6,8-10,12H2,1H3/t22-,25+,28?,29?;21-,24-,26?,27?;15?,16?,20-,23-,26?,27?;15?,16?,18?,21-,24-/m1111/s1.

What are the key properties of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide?

1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 2107.54 g/mol, XLogP of 21.75, 30 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]-3-[5-(1,1-difluoroethyl)-2-pyridinyl]propan-1-one;1-[4-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[5-(1-fluoroethyl)pyrazin-2-yl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R,4R)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 160908509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).