2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C92H93F4N17O6S4 — CID 157203307

IUPAC2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCCc1cc(-c2ccc(C)c(F)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2ccc(C)c(F)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.COc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1C.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(OC(F)F)cn3)cc1-c1ccccc1)C2
InChIInChI=1S/C27H28N4O2S.C23H19F2N5O2S.C22H25FN4OS.C20H21FN4OS/c1-18-15-21(9-10-25(18)33-3)23-16-24(20-7-5-4-6-8-20)31(29-23)17-27(32)30-13-11-22-26(12-14-30)34-19(2)28-22;1-14-27-19-11-29(12-21(19)33-14)22(31)13-30-20(15-5-3-2-4-6-15)9-18(28-30)17-8-7-16(10-26-17)32-23(24)25;1-4-17-12-20(16-6-5-14(2)18(23)11-16)25-27(17)13-22(28)26-9-7-19-21(8-10-26)29-15(3)24-19;1-4-15-8-17(14-6-5-12(2)16(21)7-14)23-25(15)11-20(26)24-9-18-19(10-24)27-13(3)22-18/h4-10,15-16H,11-14,17H2,1-3H3;2-10,23H,11-13H2,1H3;5-6,11-12H,4,7-10,13H2,1-3H3;5-8H,4,9-11H2,1-3H3
InChIKeyARBBEYTULHGHGI-UHFFFAOYSA-N
MW1737.13 g/mol
LogP17.27
Rot. Bonds19

About 2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 157203307) has the molecular formula C92H93F4N17O6S4 and a molecular weight of 1737.13 g/mol. Its IUPAC name is 2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.

Molecular Properties

Compound Name2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
PubChem CID157203307
Molecular FormulaC92H93F4N17O6S4
Molecular Weight1737.13 g/mol
Exact Mass1735.63
IUPAC Name2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCCc1cc(-c2ccc(C)c(F)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2ccc(C)c(F)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.COc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1C.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(OC(F)F)cn3)cc1-c1ccccc1)C2
InChIInChI=1S/C27H28N4O2S.C23H19F2N5O2S.C22H25FN4OS.C20H21FN4OS/c1-18-15-21(9-10-25(18)33-3)23-16-24(20-7-5-4-6-8-20)31(29-23)17-27(32)30-13-11-22-26(12-14-30)34-19(2)28-22;1-14-27-19-11-29(12-21(19)33-14)22(31)13-30-20(15-5-3-2-4-6-15)9-18(28-30)17-8-7-16(10-26-17)32-23(24)25;1-4-17-12-20(16-6-5-14(2)18(23)11-16)25-27(17)13-22(28)26-9-7-19-21(8-10-26)29-15(3)24-19;1-4-15-8-17(14-6-5-12(2)16(21)7-14)23-25(15)11-20(26)24-9-18-19(10-24)27-13(3)22-18/h4-10,15-16H,11-14,17H2,1-3H3;2-10,23H,11-13H2,1H3;5-6,11-12H,4,7-10,13H2,1-3H3;5-8H,4,9-11H2,1-3H3
InChIKeyARBBEYTULHGHGI-UHFFFAOYSA-N
XLogP17.27
TPSA235.43 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms123
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001737.13
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The IUPAC name of 2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 157203307) is 2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.
What is the SMILES notation for 2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The canonical SMILES for 2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is CCc1cc(-c2ccc(C)c(F)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2ccc(C)c(F)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.COc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1C.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(OC(F)F)cn3)cc1-c1ccccc1)C2.
What is the InChIKey of 2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The InChIKey is ARBBEYTULHGHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S.C23H19F2N5O2S.C22H25FN4OS.C20H21FN4OS/c1-18-15-21(9-10-25(18)33-3)23-16-24(20-7-5-4-6-8-20)31(29-23)17-27(32)30-13-11-22-26(12-14-30)34-19(2)28-22;1-14-27-19-11-29(12-21(19)33-14)22(31)13-30-20(15-5-3-2-4-6-15)9-18(28-30)17-8-7-16(10-26-17)32-23(24)25;1-4-17-12-20(16-6-5-14(2)18(23)11-16)25-27(17)13-22(28)26-9-7-19-21(8-10-26)29-15(3)24-19;1-4-15-8-17(14-6-5-12(2)16(21)7-14)23-25(15)11-20(26)24-9-18-19(10-24)27-13(3)22-18/h4-10,15-16H,11-14,17H2,1-3H3;2-10,23H,11-13H2,1H3;5-6,11-12H,4,7-10,13H2,1-3H3;5-8H,4,9-11H2,1-3H3.
What are the key properties of 2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 1737.13 g/mol, XLogP of 17.27, 19 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(difluoromethoxy)-2-pyridinyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-fluoro-4-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 157203307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).