6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide

C145H139Cl9F8N16O29 — CID 163863068

IUPAC6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide
SMILESCc1cc(OCC(=O)NC23CC(NC(=O)[C@@H]4C[C@H](O)c5cc(F)c(Cl)cc5O4)(C2)C3)ccc1Cl.Cc1cc(OCC(=O)NC23CC(NC(=O)[C@H]4C[C@@H](O)c5cc(F)c(Cl)cc5O4)(C2)C3)ccc1Cl.O=C(COc1cc(F)c2c(c1)CN=C2)NC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2.O=C(COc1ccc(Cl)c(F)c1)CC12CC(NC(=O)C3CCc4cc(Cl)ccc4O3)(C1)C2.O=C(NC12CCC(NC(=O)[C@H]3CC(=O)c4cc(Cl)ccc4O3)(CC1)C[C@@H]2O)c1cnc(C(F)F)cn1.O=C(NC12CCC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(CC1)C[C@@H]2O)c1cnc(C(F)F)cn1
InChIInChI=1S/C25H23ClFN3O5.2C24H23Cl2FN2O5.C24H22Cl2FNO4.C24H25ClF2N4O5.C24H23ClF2N4O5/c26-14-1-2-20-16(4-14)19(31)6-21(35-20)23(33)30-25-10-24(11-25,12-25)29-22(32)9-34-15-3-13-7-28-8-17(13)18(27)5-15;2*1-12-4-13(2-3-15(12)25)33-8-21(31)28-23-9-24(10-23,11-23)29-22(32)20-7-18(30)14-5-17(27)16(26)6-19(14)34-20;25-15-2-6-20-14(7-15)1-5-21(32-20)22(30)28-24-11-23(12-24,13-24)9-16(29)10-31-17-3-4-18(26)19(27)8-17;2*25-12-1-2-17-13(7-12)16(32)8-18(36-17)22(35)30-23-3-5-24(6-4-23,19(33)9-23)31-21(34)15-11-28-14(10-29-15)20(26)27/h1-5,8,19,21,31H,6-7,9-12H2,(H,29,32)(H,30,33);2*2-6,18,20,30H,7-11H2,1H3,(H,28,31)(H,29,32);2-4,6-8,21H,1,5,9-13H2,(H,28,30);1-2,7,10-11,16,18-20,32-33H,3-6,8-9H2,(H,30,35)(H,31,34);1-2,7,10-11,18-20,33H,3-6,8-9H2,(H,30,35)(H,31,34)/t19-,21-,24?,25?;2*18-,20-,23?,24?;;16-,18-,19+,23?,24?;18-,19+,23?,24?/m110.11/s1
InChIKeyPEGCETDLIVFULC-JMUGGJIJSA-N
MW3040.85 g/mol
LogP20.09
Rot. Bonds35

About 6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide

6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide (PubChem CID 163863068) has the molecular formula C145H139Cl9F8N16O29 and a molecular weight of 3040.85 g/mol. Its IUPAC name is 6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide
PubChem CID163863068
Molecular FormulaC145H139Cl9F8N16O29
Molecular Weight3040.85 g/mol
Exact Mass3034.70
IUPAC Name6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide
SMILESCc1cc(OCC(=O)NC23CC(NC(=O)[C@@H]4C[C@H](O)c5cc(F)c(Cl)cc5O4)(C2)C3)ccc1Cl.Cc1cc(OCC(=O)NC23CC(NC(=O)[C@H]4C[C@@H](O)c5cc(F)c(Cl)cc5O4)(C2)C3)ccc1Cl.O=C(COc1cc(F)c2c(c1)CN=C2)NC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2.O=C(COc1ccc(Cl)c(F)c1)CC12CC(NC(=O)C3CCc4cc(Cl)ccc4O3)(C1)C2.O=C(NC12CCC(NC(=O)[C@H]3CC(=O)c4cc(Cl)ccc4O3)(CC1)C[C@@H]2O)c1cnc(C(F)F)cn1.O=C(NC12CCC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(CC1)C[C@@H]2O)c1cnc(C(F)F)cn1
InChIInChI=1S/C25H23ClFN3O5.2C24H23Cl2FN2O5.C24H22Cl2FNO4.C24H25ClF2N4O5.C24H23ClF2N4O5/c26-14-1-2-20-16(4-14)19(31)6-21(35-20)23(33)30-25-10-24(11-25,12-25)29-22(32)9-34-15-3-13-7-28-8-17(13)18(27)5-15;2*1-12-4-13(2-3-15(12)25)33-8-21(31)28-23-9-24(10-23,11-23)29-22(32)20-7-18(30)14-5-17(27)16(26)6-19(14)34-20;25-15-2-6-20-14(7-15)1-5-21(32-20)22(30)28-24-11-23(12-24,13-24)9-16(29)10-31-17-3-4-18(26)19(27)8-17;2*25-12-1-2-17-13(7-12)16(32)8-18(36-17)22(35)30-23-3-5-24(6-4-23,19(33)9-23)31-21(34)15-11-28-14(10-29-15)20(26)27/h1-5,8,19,21,31H,6-7,9-12H2,(H,29,32)(H,30,33);2*2-6,18,20,30H,7-11H2,1H3,(H,28,31)(H,29,32);2-4,6-8,21H,1,5,9-13H2,(H,28,30);1-2,7,10-11,16,18-20,32-33H,3-6,8-9H2,(H,30,35)(H,31,34);1-2,7,10-11,18-20,33H,3-6,8-9H2,(H,30,35)(H,31,34)/t19-,21-,24?,25?;2*18-,20-,23?,24?;;16-,18-,19+,23?,24?;18-,19+,23?,24?/m110.11/s1
InChIKeyPEGCETDLIVFULC-JMUGGJIJSA-N
XLogP20.09
TPSA631.84 Ų
H-Bond Donors17
H-Bond Acceptors34
Rotatable Bonds35
Heavy Atoms207
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003040.85
LogP ≤ 520.09
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1034

Analyze 6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide (CID 163863068) is 6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide is Cc1cc(OCC(=O)NC23CC(NC(=O)[C@@H]4C[C@H](O)c5cc(F)c(Cl)cc5O4)(C2)C3)ccc1Cl.Cc1cc(OCC(=O)NC23CC(NC(=O)[C@H]4C[C@@H](O)c5cc(F)c(Cl)cc5O4)(C2)C3)ccc1Cl.O=C(COc1cc(F)c2c(c1)CN=C2)NC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2.O=C(COc1ccc(Cl)c(F)c1)CC12CC(NC(=O)C3CCc4cc(Cl)ccc4O3)(C1)C2.O=C(NC12CCC(NC(=O)[C@H]3CC(=O)c4cc(Cl)ccc4O3)(CC1)C[C@@H]2O)c1cnc(C(F)F)cn1.O=C(NC12CCC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(CC1)C[C@@H]2O)c1cnc(C(F)F)cn1.
What is the InChIKey of 6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The InChIKey is PEGCETDLIVFULC-JMUGGJIJSA-N. The full InChI is InChI=1S/C25H23ClFN3O5.2C24H23Cl2FN2O5.C24H22Cl2FNO4.C24H25ClF2N4O5.C24H23ClF2N4O5/c26-14-1-2-20-16(4-14)19(31)6-21(35-20)23(33)30-25-10-24(11-25,12-25)29-22(32)9-34-15-3-13-7-28-8-17(13)18(27)5-15;2*1-12-4-13(2-3-15(12)25)33-8-21(31)28-23-9-24(10-23,11-23)29-22(32)20-7-18(30)14-5-17(27)16(26)6-19(14)34-20;25-15-2-6-20-14(7-15)1-5-21(32-20)22(30)28-24-11-23(12-24,13-24)9-16(29)10-31-17-3-4-18(26)19(27)8-17;2*25-12-1-2-17-13(7-12)16(32)8-18(36-17)22(35)30-23-3-5-24(6-4-23,19(33)9-23)31-21(34)15-11-28-14(10-29-15)20(26)27/h1-5,8,19,21,31H,6-7,9-12H2,(H,29,32)(H,30,33);2*2-6,18,20,30H,7-11H2,1H3,(H,28,31)(H,29,32);2-4,6-8,21H,1,5,9-13H2,(H,28,30);1-2,7,10-11,16,18-20,32-33H,3-6,8-9H2,(H,30,35)(H,31,34);1-2,7,10-11,18-20,33H,3-6,8-9H2,(H,30,35)(H,31,34)/t19-,21-,24?,25?;2*18-,20-,23?,24?;;16-,18-,19+,23?,24?;18-,19+,23?,24?/m110.11/s1.
What are the key properties of 6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide has a molecular weight of 3040.85 g/mol, XLogP of 20.09, 35 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide;(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;(2R,4R)-6-chloro-N-[3-[[2-[(7-fluoro-3H-isoindol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide;N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide;N-[(2S)-4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 163863068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).