1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide

C155H148Cl3F12N17O21 — CID 159753989

IUPAC1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide
SMILESCC(F)(F)c1ccc(-c2ccn(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cn1.CC(F)(F)c1ccc(-c2ccn(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cn1.Cc1ccc(-c2ccn(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cc1F.Cc1ccc2c(c1)C(=O)CC(C(=O)NC13CC(C(=O)NCc4ccc(C(F)(F)F)cn4)(C1)C3)O2.Cc1ccc2c(c1)C(=O)C[C@H](C(=O)NC13CC(C(=O)NCc4nc5cc(F)c(F)cc5[nH]4)(C1)C3)O2.Cc1ccc2c(c1)[C@H](O)C[C@H](C(=O)NC1CCC(N3CCN(c4cnc(C(F)F)cn4)C3=O)CC1)O2
InChIInChI=1S/2C27H25ClF2N2O3.C27H25ClFNO3.C25H29F2N5O4.C25H22F2N4O4.C24H22F3N3O4/c2*1-25(29,30)24-5-2-16(11-31-24)17-6-7-32(12-17)27-13-26(14-27,15-27)10-21(34)23-9-20(33)19-8-18(28)3-4-22(19)35-23;1-16-2-3-17(8-21(16)29)18-6-7-30(12-18)27-13-26(14-27,15-27)11-23(32)25-10-22(31)20-9-19(28)4-5-24(20)33-25;1-14-2-7-20-17(10-14)19(33)11-21(36-20)24(34)30-15-3-5-16(6-4-15)31-8-9-32(25(31)35)22-13-28-18(12-29-22)23(26)27;1-12-2-3-19-13(4-12)18(32)7-20(35-19)22(33)31-25-9-24(10-25,11-25)23(34)28-8-21-29-16-5-14(26)15(27)6-17(16)30-21;1-13-2-5-18-16(6-13)17(31)7-19(34-18)20(32)30-23-10-22(11-23,12-23)21(33)29-9-15-4-3-14(8-28-15)24(25,26)27/h2*2-8,11-12,20,23,33H,9-10,13-15H2,1H3;2-9,12,22,25,31H,10-11,13-15H2,1H3;2,7,10,12-13,15-16,19,21,23,33H,3-6,8-9,11H2,1H3,(H,30,34);2-6,20H,7-11H2,1H3,(H,28,34)(H,29,30)(H,31,33);2-6,8,19H,7,9-12H2,1H3,(H,29,33)(H,30,32)/t20-,23+,26?,27?;20-,23-,26?,27?;22-,25+,26?,27?;15?,16?,19-,21-;20-,24?,25?;/m11111./s1
InChIKeyNEABFUFJBUGMPH-ZWHOTMKFSA-N
MW2919.32 g/mol
LogP27.27
Rot. Bonds32

About 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide

1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide (PubChem CID 159753989) has the molecular formula C155H148Cl3F12N17O21 and a molecular weight of 2919.32 g/mol. Its IUPAC name is 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide.

Molecular Properties

Compound Name1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide
PubChem CID159753989
Molecular FormulaC155H148Cl3F12N17O21
Molecular Weight2919.32 g/mol
Exact Mass2915.99
IUPAC Name1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide
SMILESCC(F)(F)c1ccc(-c2ccn(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cn1.CC(F)(F)c1ccc(-c2ccn(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cn1.Cc1ccc(-c2ccn(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cc1F.Cc1ccc2c(c1)C(=O)CC(C(=O)NC13CC(C(=O)NCc4ccc(C(F)(F)F)cn4)(C1)C3)O2.Cc1ccc2c(c1)C(=O)C[C@H](C(=O)NC13CC(C(=O)NCc4nc5cc(F)c(F)cc5[nH]4)(C1)C3)O2.Cc1ccc2c(c1)[C@H](O)C[C@H](C(=O)NC1CCC(N3CCN(c4cnc(C(F)F)cn4)C3=O)CC1)O2
InChIInChI=1S/2C27H25ClF2N2O3.C27H25ClFNO3.C25H29F2N5O4.C25H22F2N4O4.C24H22F3N3O4/c2*1-25(29,30)24-5-2-16(11-31-24)17-6-7-32(12-17)27-13-26(14-27,15-27)10-21(34)23-9-20(33)19-8-18(28)3-4-22(19)35-23;1-16-2-3-17(8-21(16)29)18-6-7-30(12-18)27-13-26(14-27,15-27)11-23(32)25-10-22(31)20-9-19(28)4-5-24(20)33-25;1-14-2-7-20-17(10-14)19(33)11-21(36-20)24(34)30-15-3-5-16(6-4-15)31-8-9-32(25(31)35)22-13-28-18(12-29-22)23(26)27;1-12-2-3-19-13(4-12)18(32)7-20(35-19)22(33)31-25-9-24(10-25,11-25)23(34)28-8-21-29-16-5-14(26)15(27)6-17(16)30-21;1-13-2-5-18-16(6-13)17(31)7-19(34-18)20(32)30-23-10-22(11-23,12-23)21(33)29-9-15-4-3-14(8-28-15)24(25,26)27/h2*2-8,11-12,20,23,33H,9-10,13-15H2,1H3;2-9,12,22,25,31H,10-11,13-15H2,1H3;2,7,10,12-13,15-16,19,21,23,33H,3-6,8-9,11H2,1H3,(H,30,34);2-6,20H,7-11H2,1H3,(H,28,34)(H,29,30)(H,31,33);2-6,8,19H,7,9-12H2,1H3,(H,29,33)(H,30,32)/t20-,23+,26?,27?;20-,23-,26?,27?;22-,25+,26?,27?;15?,16?,19-,21-;20-,24?,25?;/m11111./s1
InChIKeyNEABFUFJBUGMPH-ZWHOTMKFSA-N
XLogP27.27
TPSA498.62 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms208
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002919.32
LogP ≤ 527.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide with MolForge

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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-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide?
The IUPAC name of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide (CID 159753989) is 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide.
What is the SMILES notation for 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide?
The canonical SMILES for 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide is CC(F)(F)c1ccc(-c2ccn(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cn1.CC(F)(F)c1ccc(-c2ccn(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cn1.Cc1ccc(-c2ccn(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)c2)cc1F.Cc1ccc2c(c1)C(=O)CC(C(=O)NC13CC(C(=O)NCc4ccc(C(F)(F)F)cn4)(C1)C3)O2.Cc1ccc2c(c1)C(=O)C[C@H](C(=O)NC13CC(C(=O)NCc4nc5cc(F)c(F)cc5[nH]4)(C1)C3)O2.Cc1ccc2c(c1)[C@H](O)C[C@H](C(=O)NC1CCC(N3CCN(c4cnc(C(F)F)cn4)C3=O)CC1)O2.
What is the InChIKey of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide?
The InChIKey is NEABFUFJBUGMPH-ZWHOTMKFSA-N. The full InChI is InChI=1S/2C27H25ClF2N2O3.C27H25ClFNO3.C25H29F2N5O4.C25H22F2N4O4.C24H22F3N3O4/c2*1-25(29,30)24-5-2-16(11-31-24)17-6-7-32(12-17)27-13-26(14-27,15-27)10-21(34)23-9-20(33)19-8-18(28)3-4-22(19)35-23;1-16-2-3-17(8-21(16)29)18-6-7-30(12-18)27-13-26(14-27,15-27)11-23(32)25-10-22(31)20-9-19(28)4-5-24(20)33-25;1-14-2-7-20-17(10-14)19(33)11-21(36-20)24(34)30-15-3-5-16(6-4-15)31-8-9-32(25(31)35)22-13-28-18(12-29-22)23(26)27;1-12-2-3-19-13(4-12)18(32)7-20(35-19)22(33)31-25-9-24(10-25,11-25)23(34)28-8-21-29-16-5-14(26)15(27)6-17(16)30-21;1-13-2-5-18-16(6-13)17(31)7-19(34-18)20(32)30-23-10-22(11-23,12-23)21(33)29-9-15-4-3-14(8-28-15)24(25,26)27/h2*2-8,11-12,20,23,33H,9-10,13-15H2,1H3;2-9,12,22,25,31H,10-11,13-15H2,1H3;2,7,10,12-13,15-16,19,21,23,33H,3-6,8-9,11H2,1H3,(H,30,34);2-6,20H,7-11H2,1H3,(H,28,34)(H,29,30)(H,31,33);2-6,8,19H,7,9-12H2,1H3,(H,29,33)(H,30,32)/t20-,23+,26?,27?;20-,23-,26?,27?;22-,25+,26?,27?;15?,16?,19-,21-;20-,24?,25?;/m11111./s1.
What are the key properties of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide?
1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide has a molecular weight of 2919.32 g/mol, XLogP of 27.27, 32 rotatable bonds, 10 hydrogen bond donors, and 30 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-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-(3-fluoro-4-methylphenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;(2R)-N-[3-[(5,6-difluoro-1H-benzimidazol-2-yl)methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide;(2R,4R)-N-[4-[3-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoimidazolidin-1-yl]cyclohexyl]-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide;6-methyl-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydrochromene-2-carboxamide is sourced from PubChem (CID 159753989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).