(2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone

C103H105Cl4F5N6O17 — CID 158912835

About (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone

(2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone (PubChem CID 158912835) has the molecular formula C103H105Cl4F5N6O17 and a molecular weight of 1935.80 g/mol. Its IUPAC name is (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone.

Molecular Properties

• Compound Name: (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone
• PubChem CID: 158912835
• Molecular Formula: C103H105Cl4F5N6O17
• Molecular Weight: 1935.80 g/mol
• Exact Mass: 1932.62
• IUPAC Name: (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone
• SMILES: CC(F)(F)OC1CC(c2cc(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)no2)C1.CC(F)(F)OC1CC(c2cc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)on2)C1.Cc1cc(-c2cn(C34CC(NC(=O)[C@@H]5CC(=O)c6cc(Cl)ccc6O5)(C3)C4)cn2)ccc1F.Cc1ccc(C2CN(C(=O)C3CCC(CC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)CC3)C2)cc1
• InChI: InChI=1S/C28H32ClNO4.2C25H26ClF2NO5.C25H21ClFN3O3/c1-17-2-6-19(7-3-17)21-15-30(16-21)28(33)20-8-4-18(5-9-20)12-25(32)27-14-24(31)23-13-22(29)10-11-26(23)34-27;1-23(27,28)33-15-4-13(5-15)20-8-22(29-34-20)25-10-24(11-25,12-25)9-18(31)21-7-17(30)16-6-14(26)2-3-19(16)32-21;1-23(27,28)33-15-4-13(5-15)17-7-22(34-29-17)25-10-24(11-25,12-25)9-19(31)21-8-18(30)16-6-14(26)2-3-20(16)32-21;1-14-6-15(2-4-18(14)27)19-9-30(13-28-19)25-10-24(11-25,12-25)29-23(32)22-8-20(31)17-7-16(26)3-5-21(17)33-22/h2-3,6-7,10-11,13,18,20-21,24,27,31H,4-5,8-9,12,14-16H2,1H3;2-3,6,8,13,15,17,21,30H,4-5,7,9-12H2,1H3;2-3,6-7,13,15,18,21,30H,4-5,8-12H2,1H3;2-7,9,13,22H,8,10-12H2,1H3,(H,29,32)/t18?,20?,24-,27-;13?,15?,17-,21+,24?,25?;13?,15?,18-,21-,24?,25?;22-,24?,25?/m1110/s1
• InChIKey: JGWBWGWKBIZNQV-YBTOXRKTSA-N
• XLogP: 20.60
• TPSA: 303.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.80
LogP ≤ 5	20.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone?

The IUPAC name of (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone (CID 158912835) is (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone.

What is the SMILES notation for (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone?

The canonical SMILES for (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone is CC(F)(F)OC1CC(c2cc(C34CC(CC(=O)[C@@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)no2)C1.CC(F)(F)OC1CC(c2cc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)on2)C1.Cc1cc(-c2cn(C34CC(NC(=O)[C@@H]5CC(=O)c6cc(Cl)ccc6O5)(C3)C4)cn2)ccc1F.Cc1ccc(C2CN(C(=O)C3CCC(CC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)CC3)C2)cc1.

What is the InChIKey of (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone?

The InChIKey is JGWBWGWKBIZNQV-YBTOXRKTSA-N. The full InChI is InChI=1S/C28H32ClNO4.2C25H26ClF2NO5.C25H21ClFN3O3/c1-17-2-6-19(7-3-17)21-15-30(16-21)28(33)20-8-4-18(5-9-20)12-25(32)27-14-24(31)23-13-22(29)10-11-26(23)34-27;1-23(27,28)33-15-4-13(5-15)20-8-22(29-34-20)25-10-24(11-25,12-25)9-18(31)21-7-17(30)16-6-14(26)2-3-19(16)32-21;1-23(27,28)33-15-4-13(5-15)17-7-22(34-29-17)25-10-24(11-25,12-25)9-19(31)21-8-18(30)16-6-14(26)2-3-20(16)32-21;1-14-6-15(2-4-18(14)27)19-9-30(13-28-19)25-10-24(11-25,12-25)29-23(32)22-8-20(31)17-7-16(26)3-5-21(17)33-22/h2-3,6-7,10-11,13,18,20-21,24,27,31H,4-5,8-9,12,14-16H2,1H3;2-3,6,8,13,15,17,21,30H,4-5,7,9-12H2,1H3;2-3,6-7,13,15,18,21,30H,4-5,8-12H2,1H3;2-7,9,13,22H,8,10-12H2,1H3,(H,29,32)/t18?,20?,24-,27-;13?,15?,17-,21+,24?,25?;13?,15?,18-,21-,24?,25?;22-,24?,25?/m1110/s1.

What are the key properties of (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone?

(2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone has a molecular weight of 1935.80 g/mol, XLogP of 20.60, 23 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-chloro-N-[3-[4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[3-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,2-oxazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[3-(4-methylphenyl)azetidine-1-carbonyl]cyclohexyl]ethanone is sourced from PubChem (CID 158912835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).