(2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide

C151H148Cl5F9N10O31 — CID 163843608

IUPAC(2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
SMILESCC(F)(F)c1ccc(OCC(=O)NC23CC(CC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)cn1.Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)cc1F.Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)cc1F.Cc1ccc(OCC(=O)N[C@@H]2C[C@@H]3C[C@H]2C[C@H]3CC(=O)[C@H]2C[C@@H](O)c3cc(Cl)ccc3O2)cc1F.Cc1ccc(OCC(=O)N[C@@H]2C[C@@H]3O[C@H]2C[C@H]3NC(=O)[C@@H]2C[C@H](O)c3cc(Cl)ccc3O2)cc1F.Cc1ccc2c(c1)[C@H](O)C[C@H](C(=O)NC13CCC(NC(=O)c4ccc(OC(F)(F)F)cn4)(C1)C3)O2
InChIInChI=1S/C27H29ClFNO5.C25H23ClF2N2O5.C25H26ClFN2O6.2C25H23ClFNO5.C24H24F3N3O5/c1-14-2-4-19(11-21(14)29)34-13-27(33)30-22-8-15-6-17(22)7-16(15)9-24(32)26-12-23(31)20-10-18(28)3-5-25(20)35-26;1-23(27,28)21-5-3-15(9-29-21)34-10-22(33)30-25-11-24(12-25,13-25)8-18(32)20-7-17(31)16-6-14(26)2-4-19(16)35-20;1-12-2-4-14(7-16(12)27)33-11-24(31)28-17-8-22-18(9-21(17)35-22)29-25(32)23-10-19(30)15-6-13(26)3-5-20(15)34-23;2*1-14-2-4-16(7-18(14)27)32-10-23(31)28-25-11-24(12-25,13-25)9-20(30)22-8-19(29)17-6-15(26)3-5-21(17)33-22;1-13-2-5-18-15(8-13)17(31)9-19(34-18)21(33)30-23-7-6-22(11-23,12-23)29-20(32)16-4-3-14(10-28-16)35-24(25,26)27/h2-5,10-11,15-17,22-23,26,31H,6-9,12-13H2,1H3,(H,30,33);2-6,9,20H,7-8,10-13H2,1H3,(H,30,33);2-7,17-19,21-23,30H,8-11H2,1H3,(H,28,31)(H,29,32);2*2-7,22H,8-13H2,1H3,(H,28,31);2-5,8,10,17,19,31H,6-7,9,11-12H2,1H3,(H,29,32)(H,30,33)/t15-,16-,17-,22+,23+,26+;20-,24?,25?;17-,18-,19+,21+,22+,23+;2*22-,24?,25?;17-,19-,22?,23?/m011101/s1
InChIKeyOOELSZDGTYISDC-ALFFYYPCSA-N
MW2947.13 g/mol
LogP22.86
Rot. Bonds40

About (2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide

(2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide (PubChem CID 163843608) has the molecular formula C151H148Cl5F9N10O31 and a molecular weight of 2947.13 g/mol. Its IUPAC name is (2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
PubChem CID163843608
Molecular FormulaC151H148Cl5F9N10O31
Molecular Weight2947.13 g/mol
Exact Mass2942.86
IUPAC Name(2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
SMILESCC(F)(F)c1ccc(OCC(=O)NC23CC(CC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)cn1.Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)cc1F.Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)cc1F.Cc1ccc(OCC(=O)N[C@@H]2C[C@@H]3C[C@H]2C[C@H]3CC(=O)[C@H]2C[C@@H](O)c3cc(Cl)ccc3O2)cc1F.Cc1ccc(OCC(=O)N[C@@H]2C[C@@H]3O[C@H]2C[C@H]3NC(=O)[C@@H]2C[C@H](O)c3cc(Cl)ccc3O2)cc1F.Cc1ccc2c(c1)[C@H](O)C[C@H](C(=O)NC13CCC(NC(=O)c4ccc(OC(F)(F)F)cn4)(C1)C3)O2
InChIInChI=1S/C27H29ClFNO5.C25H23ClF2N2O5.C25H26ClFN2O6.2C25H23ClFNO5.C24H24F3N3O5/c1-14-2-4-19(11-21(14)29)34-13-27(33)30-22-8-15-6-17(22)7-16(15)9-24(32)26-12-23(31)20-10-18(28)3-5-25(20)35-26;1-23(27,28)21-5-3-15(9-29-21)34-10-22(33)30-25-11-24(12-25,13-25)8-18(32)20-7-17(31)16-6-14(26)2-4-19(16)35-20;1-12-2-4-14(7-16(12)27)33-11-24(31)28-17-8-22-18(9-21(17)35-22)29-25(32)23-10-19(30)15-6-13(26)3-5-20(15)34-23;2*1-14-2-4-16(7-18(14)27)32-10-23(31)28-25-11-24(12-25,13-25)9-20(30)22-8-19(29)17-6-15(26)3-5-21(17)33-22;1-13-2-5-18-15(8-13)17(31)9-19(34-18)21(33)30-23-7-6-22(11-23,12-23)29-20(32)16-4-3-14(10-28-16)35-24(25,26)27/h2-5,10-11,15-17,22-23,26,31H,6-9,12-13H2,1H3,(H,30,33);2-6,9,20H,7-8,10-13H2,1H3,(H,30,33);2-7,17-19,21-23,30H,8-11H2,1H3,(H,28,31)(H,29,32);2*2-7,22H,8-13H2,1H3,(H,28,31);2-5,8,10,17,19,31H,6-7,9,11-12H2,1H3,(H,29,32)(H,30,33)/t15-,16-,17-,22+,23+,26+;20-,24?,25?;17-,18-,19+,21+,22+,23+;2*22-,24?,25?;17-,19-,22?,23?/m011101/s1
InChIKeyOOELSZDGTYISDC-ALFFYYPCSA-N
XLogP22.86
TPSA558.75 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds40
Heavy Atoms206
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002947.13
LogP ≤ 522.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Analyze (2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of (2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide (CID 163843608) is (2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for (2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for (2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide is CC(F)(F)c1ccc(OCC(=O)NC23CC(CC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)cn1.Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)cc1F.Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)cc1F.Cc1ccc(OCC(=O)N[C@@H]2C[C@@H]3C[C@H]2C[C@H]3CC(=O)[C@H]2C[C@@H](O)c3cc(Cl)ccc3O2)cc1F.Cc1ccc(OCC(=O)N[C@@H]2C[C@@H]3O[C@H]2C[C@H]3NC(=O)[C@@H]2C[C@H](O)c3cc(Cl)ccc3O2)cc1F.Cc1ccc2c(c1)[C@H](O)C[C@H](C(=O)NC13CCC(NC(=O)c4ccc(OC(F)(F)F)cn4)(C1)C3)O2.
What is the InChIKey of (2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?
The InChIKey is OOELSZDGTYISDC-ALFFYYPCSA-N. The full InChI is InChI=1S/C27H29ClFNO5.C25H23ClF2N2O5.C25H26ClFN2O6.2C25H23ClFNO5.C24H24F3N3O5/c1-14-2-4-19(11-21(14)29)34-13-27(33)30-22-8-15-6-17(22)7-16(15)9-24(32)26-12-23(31)20-10-18(28)3-5-25(20)35-26;1-23(27,28)21-5-3-15(9-29-21)34-10-22(33)30-25-11-24(12-25,13-25)8-18(32)20-7-17(31)16-6-14(26)2-4-19(16)35-20;1-12-2-4-14(7-16(12)27)33-11-24(31)28-17-8-22-18(9-21(17)35-22)29-25(32)23-10-19(30)15-6-13(26)3-5-20(15)34-23;2*1-14-2-4-16(7-18(14)27)32-10-23(31)28-25-11-24(12-25,13-25)9-20(30)22-8-19(29)17-6-15(26)3-5-21(17)33-22;1-13-2-5-18-15(8-13)17(31)9-19(34-18)21(33)30-23-7-6-22(11-23,12-23)29-20(32)16-4-3-14(10-28-16)35-24(25,26)27/h2-5,10-11,15-17,22-23,26,31H,6-9,12-13H2,1H3,(H,30,33);2-6,9,20H,7-8,10-13H2,1H3,(H,30,33);2-7,17-19,21-23,30H,8-11H2,1H3,(H,28,31)(H,29,32);2*2-7,22H,8-13H2,1H3,(H,28,31);2-5,8,10,17,19,31H,6-7,9,11-12H2,1H3,(H,29,32)(H,30,33)/t15-,16-,17-,22+,23+,26+;20-,24?,25?;17-,18-,19+,21+,22+,23+;2*22-,24?,25?;17-,19-,22?,23?/m011101/s1.
What are the key properties of (2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?
(2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide has a molecular weight of 2947.13 g/mol, XLogP of 22.86, 40 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-chloro-N-[(1S,2R,4S,5R)-5-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(1S,2R,4S,5S)-5-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2R,4R)-4-hydroxy-6-methyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.1.1]hexanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 163843608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).