1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C103H109F4N19O7S2 — CID 159699839

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 159699839) has the molecular formula C103H109F4N19O7S2 and a molecular weight of 1865.26 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-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-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-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 159699839
• Molecular Formula: C103H109F4N19O7S2
• Molecular Weight: 1865.26 g/mol
• Exact Mass: 1863.81
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: COCCCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.COCCCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.COc1cnc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)nc1.Cc1cnc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)nc1
• InChI: InChI=1S/C28H26FN5O2.C28H26FN5O.C24H29FN4O2S.C23H28FN5O2S/c1-19-14-22(8-9-24(19)29)25-15-26(20-6-4-3-5-7-20)34(32-25)18-27(35)33-12-10-21(11-13-33)28-30-16-23(36-2)17-31-28;1-19-16-30-28(31-17-19)22-10-12-33(13-11-22)27(35)18-34-26(21-6-4-3-5-7-21)15-25(32-34)23-8-9-24(29)20(2)14-23;1-16-13-18(6-7-20(16)25)22-14-19(5-4-12-31-3)29(27-22)15-24(30)28-10-8-21-23(9-11-28)32-17(2)26-21;1-15-12-16(5-6-18(15)24)20-13-17(4-3-11-31-2)29(27-20)14-22(30)28-9-7-19-21(8-10-28)32-23(25)26-19/h3-10,14-17H,11-13,18H2,1-2H3;3-10,14-17H,11-13,18H2,1-2H3;6-7,13-14H,4-5,8-12,15H2,1-3H3;5-6,12-13H,3-4,7-11,14H2,1-2H3,(H2,25,26)
• InChIKey: MXMCBNHMZPHUIX-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 283.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1865.26
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-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-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 159699839) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-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-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-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-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is COCCCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.COCCCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.COc1cnc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)nc1.Cc1cnc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)nc1.

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-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is MXMCBNHMZPHUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2.C28H26FN5O.C24H29FN4O2S.C23H28FN5O2S/c1-19-14-22(8-9-24(19)29)25-15-26(20-6-4-3-5-7-20)34(32-25)18-27(35)33-12-10-21(11-13-33)28-30-16-23(36-2)17-31-28;1-19-16-30-28(31-17-19)22-10-12-33(13-11-22)27(35)18-34-26(21-6-4-3-5-7-21)15-25(32-34)23-8-9-24(29)20(2)14-23;1-16-13-18(6-7-20(16)25)22-14-19(5-4-12-31-3)29(27-22)15-24(30)28-10-8-21-23(9-11-28)32-17(2)26-21;1-15-12-16(5-6-18(15)24)20-13-17(4-3-11-31-2)29(27-20)14-22(30)28-9-7-19-21(8-10-28)32-23(25)26-19/h3-10,14-17H,11-13,18H2,1-2H3;3-10,14-17H,11-13,18H2,1-2H3;6-7,13-14H,4-5,8-12,15H2,1-3H3;5-6,12-13H,3-4,7-11,14H2,1-2H3,(H2,25,26).

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-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 1865.26 g/mol, XLogP of 17.07, 25 rotatable bonds, 1 hydrogen bond donors, and 24 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-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 159699839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).