1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C91H84F7N21O5S4 — CID 157404516

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 157404516) has the molecular formula C91H84F7N21O5S4 and a molecular weight of 1813.07 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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 157404516
• Molecular Formula: C91H84F7N21O5S4
• Molecular Weight: 1813.07 g/mol
• Exact Mass: 1811.57
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: COc1cc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cn3)cc1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)cn3)cc1-c1ccc(F)cc1)C2.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cn3)cc1-c1ccc(F)cc1)CC2
• InChI: InChI=1S/C24H21F2N5OS.C23H20F2N6OS.C22H17F2N5OS.C22H26FN5O2S/c1-15-28-20-8-10-30(11-9-23(20)33-15)24(32)14-31-22(16-2-4-17(25)5-3-16)12-21(29-31)19-7-6-18(26)13-27-19;24-15-3-1-14(2-4-15)20-11-19(17-6-5-16(25)12-27-17)29-31(20)13-22(32)30-9-7-18-21(8-10-30)33-23(26)28-18;1-13-26-19-10-28(11-21(19)31-13)22(30)12-29-20(14-2-4-15(23)5-3-14)8-18(27-29)17-7-6-16(24)9-25-17;1-13(2)18-11-17(14-4-5-15(23)19(10-14)30-3)26-28(18)12-21(29)27-8-6-16-20(7-9-27)31-22(24)25-16/h2-7,12-13H,8-11,14H2,1H3;1-6,11-12H,7-10,13H2,(H2,26,28);2-9H,10-12H2,1H3;4-5,10-11,13H,6-9,12H2,1-3H3,(H2,24,25)
• InChIKey: BNOIGNHPGPFEDJ-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 304.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.07
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 157404516) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-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 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is COc1cc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cn3)cc1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)cn3)cc1-c1ccc(F)cc1)C2.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cn3)cc1-c1ccc(F)cc1)CC2.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The InChIKey is BNOIGNHPGPFEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5OS.C23H20F2N6OS.C22H17F2N5OS.C22H26FN5O2S/c1-15-28-20-8-10-30(11-9-23(20)33-15)24(32)14-31-22(16-2-4-17(25)5-3-16)12-21(29-31)19-7-6-18(26)13-27-19;24-15-3-1-14(2-4-15)20-11-19(17-6-5-16(25)12-27-17)29-31(20)13-22(32)30-9-7-18-21(8-10-30)33-23(26)28-18;1-13-26-19-10-28(11-21(19)31-13)22(30)12-29-20(14-2-4-15(23)5-3-14)8-18(27-29)17-7-6-16(24)9-25-17;1-13(2)18-11-17(14-4-5-15(23)19(10-14)30-3)26-28(18)12-21(29)27-8-6-16-20(7-9-27)31-22(24)25-16/h2-7,12-13H,8-11,14H2,1H3;1-6,11-12H,7-10,13H2,(H2,26,28);2-9H,10-12H2,1H3;4-5,10-11,13H,6-9,12H2,1-3H3,(H2,24,25).

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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-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 1813.07 g/mol, XLogP of 15.52, 17 rotatable bonds, 2 hydrogen bond donors, and 26 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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-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 157404516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).