1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone

C90H90F4N20O8S — CID 157430140

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone (PubChem CID 157430140) has the molecular formula C90H90F4N20O8S and a molecular weight of 1687.90 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone
• PubChem CID: 157430140
• Molecular Formula: C90H90F4N20O8S
• Molecular Weight: 1687.90 g/mol
• Exact Mass: 1686.69
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone
• SMILES: COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CC=C(c4ncc(C)o4)CC3)n2)ccc1F.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ncc1F.Cc1nc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C)CC2)no1.Cc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C)C2
• InChI: InChI=1S/C27H25FN4O3.C24H23FN6OS.C20H23FN6O2.C19H19FN4O2/c1-18-16-29-27(35-18)20-10-12-31(13-11-20)26(33)17-32-24(19-6-4-3-5-7-19)15-23(30-32)21-8-9-22(28)25(14-21)34-2;1-15-11-19(27-13-17(15)25)20-12-21(16-5-3-2-4-6-16)31(29-20)14-23(32)30-9-7-18-22(8-10-30)33-24(26)28-18;1-13-10-16(4-5-17(13)21)18-11-14(2)27(23-18)12-19(28)25-6-8-26(9-7-25)20-22-15(3)29-24-20;1-11-6-14(4-5-15(11)20)16-7-12(2)24(22-16)10-19(25)23-8-17-18(9-23)26-13(3)21-17/h3-10,14-16H,11-13,17H2,1-2H3;2-6,11-13H,7-10,14H2,1H3,(H2,26,28);4-5,10-11H,6-9,12H2,1-3H3;4-7H,8-10H2,1-3H3
• InChIKey: BQKVIXGYAIHIAB-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 307.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.90
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone?

The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone (CID 157430140) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone is COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CC=C(c4ncc(C)o4)CC3)n2)ccc1F.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ncc1F.Cc1nc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C)CC2)no1.Cc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C)C2.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone?

The InChIKey is BQKVIXGYAIHIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3.C24H23FN6OS.C20H23FN6O2.C19H19FN4O2/c1-18-16-29-27(35-18)20-10-12-31(13-11-20)26(33)17-32-24(19-6-4-3-5-7-19)15-23(30-32)21-8-9-22(28)25(14-21)34-2;1-15-11-19(27-13-17(15)25)20-12-21(16-5-3-2-4-6-16)31(29-20)14-23(32)30-9-7-18-22(8-10-30)33-24(26)28-18;1-13-10-16(4-5-17(13)21)18-11-14(2)27(23-18)12-19(28)25-6-8-26(9-7-25)20-22-15(3)29-24-20;1-11-6-14(4-5-15(11)20)16-7-12(2)24(22-16)10-19(25)23-8-17-18(9-23)26-13(3)21-17/h3-10,14-16H,11-13,17H2,1-2H3;2-6,11-13H,7-10,14H2,1H3,(H2,26,28);4-5,10-11H,6-9,12H2,1-3H3;4-7H,8-10H2,1-3H3.

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone?

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone has a molecular weight of 1687.90 g/mol, XLogP of 14.19, 17 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 157430140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).