(3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide

C121H111Cl2F3N22O7S — CID 158399709

About (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide

(3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide (PubChem CID 158399709) has the molecular formula C121H111Cl2F3N22O7S and a molecular weight of 2145.33 g/mol. Its IUPAC name is (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide
• PubChem CID: 158399709
• Molecular Formula: C121H111Cl2F3N22O7S
• Molecular Weight: 2145.33 g/mol
• Exact Mass: 2142.81
• IUPAC Name: (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide
• SMILES: C=C(OC)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1.Cc1cc(F)cc(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1ccc(-n2c(C)nc(C#Cc3ccnc(Cl)c3)c2C)cc1.Cc1ccc2nc(CCC#Cc3ccccn3)cn2c1.Cc1cccc(NC(=O)N=C2NC(=O)CN2C)c1.Cc1ccnc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1.Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(C)(F)F)cc1
• InChI: InChI=1S/C20H16ClF2N3O.C20H25NO2.C19H16ClN3.C18H13FN2S.C17H15N3.C15H12N6O2.C12H14N4O2/c1-13-18(9-4-15-10-11-24-19(21)12-15)25-14(2)26(13)16-5-7-17(8-6-16)27-20(3,22)23;1-15-6-4-7-17(14-15)9-12-20(22)11-5-8-19-18(20)10-13-21(19)16(2)23-3;1-13-4-7-17(8-5-13)23-14(2)18(22-15(23)3)9-6-16-10-11-21-19(20)12-16;1-12-7-15(9-16(19)8-12)18-6-4-14(10-20-18)3-5-17-11-22-13(2)21-17;1-14-9-10-17-19-16(13-20(17)12-14)8-3-2-6-15-7-4-5-11-18-15;1-10-2-3-19-12(4-10)15(22)21-13-7-16-8-14(20-13)23-11-5-17-9-18-6-11;1-8-4-3-5-9(6-8)13-12(18)15-11-14-10(17)7-16(11)2/h5-8,10-12H,1-3H3;4,6-7,14,18-19,22H,2,5,8,10-11,13H2,1,3H3;4-5,7-8,10-12H,1-3H3;4,6-11H,1-2H3;4-5,7,9-13H,3,8H2,1H3;2-9H,1H3,(H,20,21,22);3-6H,7H2,1-2H3,(H2,13,14,15,17,18)/t;18-,19-,20-;;;;;/m.1...../s1
• InChIKey: GXYLXAJHCFKSLV-UVSOGXJQSA-N
• XLogP: 22.59
• TPSA: 335.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2145.33
LogP ≤ 5	22.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide?

The IUPAC name of (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide (CID 158399709) is (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide.

What is the SMILES notation for (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide?

The canonical SMILES for (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide is C=C(OC)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1.Cc1cc(F)cc(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1ccc(-n2c(C)nc(C#Cc3ccnc(Cl)c3)c2C)cc1.Cc1ccc2nc(CCC#Cc3ccccn3)cn2c1.Cc1cccc(NC(=O)N=C2NC(=O)CN2C)c1.Cc1ccnc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1.Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(C)(F)F)cc1.

What is the InChIKey of (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide?

The InChIKey is GXYLXAJHCFKSLV-UVSOGXJQSA-N. The full InChI is InChI=1S/C20H16ClF2N3O.C20H25NO2.C19H16ClN3.C18H13FN2S.C17H15N3.C15H12N6O2.C12H14N4O2/c1-13-18(9-4-15-10-11-24-19(21)12-15)25-14(2)26(13)16-5-7-17(8-6-16)27-20(3,22)23;1-15-6-4-7-17(14-15)9-12-20(22)11-5-8-19-18(20)10-13-21(19)16(2)23-3;1-13-4-7-17(8-5-13)23-14(2)18(22-15(23)3)9-6-16-10-11-21-19(20)12-16;1-12-7-15(9-16(19)8-12)18-6-4-14(10-20-18)3-5-17-11-22-13(2)21-17;1-14-9-10-17-19-16(13-20(17)12-14)8-3-2-6-15-7-4-5-11-18-15;1-10-2-3-19-12(4-10)15(22)21-13-7-16-8-14(20-13)23-11-5-17-9-18-6-11;1-8-4-3-5-9(6-8)13-12(18)15-11-14-10(17)7-16(11)2/h5-8,10-12H,1-3H3;4,6-7,14,18-19,22H,2,5,8,10-11,13H2,1,3H3;4-5,7-8,10-12H,1-3H3;4,6-11H,1-2H3;4-5,7,9-13H,3,8H2,1H3;2-9H,1H3,(H,20,21,22);3-6H,7H2,1-2H3,(H2,13,14,15,17,18)/t;18-,19-,20-;;;;;/m.1...../s1.

What are the key properties of (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide?

(3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide has a molecular weight of 2145.33 g/mol, XLogP of 22.59, 14 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,7aR)-1-(1-methoxyethenyl)-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indol-4-ol;2-chloro-4-[2-[1-[4-(1,1-difluoroethoxy)phenyl]-2,5-dimethylimidazol-4-yl]ethynyl]pyridine;2-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)imidazol-4-yl]ethynyl]pyridine;4-[2-[6-(3-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;6-methyl-2-(4-pyridin-2-ylbut-3-ynyl)imidazo[1,2-a]pyridine;4-methyl-N-(6-pyrimidin-5-yloxypyrazin-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 158399709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).