1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide

C106H100F4N18O6S — CID 159776061

IUPAC1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1-c1ccccc1)CC2.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCC2=C(CC1)CN=C2.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)cc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C30H29FN4O2.C30H25N5O2.C24H21F2N5OS.C22H25FN4O/c1-20-16-25(9-11-27(20)31)28-18-29(23-6-4-3-5-7-23)35(33-28)19-30(37)34-14-12-22-8-10-26(32-21(2)36)17-24(22)13-15-34;36-28(34-17-16-25-24(19-34)30(37)32-29(31-25)23-14-8-3-9-15-23)20-35-27(22-12-6-2-7-13-22)18-26(33-35)21-10-4-1-5-11-21;25-17-5-1-15(2-6-17)20-13-21(16-3-7-18(26)8-4-16)31(29-20)14-23(32)30-11-9-19-22(10-12-30)33-24(27)28-19;1-3-19-11-21(16-4-5-20(23)15(2)10-16)25-27(19)14-22(28)26-8-6-17-12-24-13-18(17)7-9-26/h3-11,16-18H,12-15,19H2,1-2H3,(H,32,36);1-15,18H,16-17,19-20H2,(H,31,32,37);1-8,13H,9-12,14H2,(H2,27,28);4-5,10-12H,3,6-9,13-14H2,1-2H3
InChIKeyNGTGQBYHPQZUIV-UHFFFAOYSA-N
MW1830.14 g/mol
LogP17.53
Rot. Bonds18

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide (PubChem CID 159776061) has the molecular formula C106H100F4N18O6S and a molecular weight of 1830.14 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-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide.

Molecular Properties

Compound Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide
PubChem CID159776061
Molecular FormulaC106H100F4N18O6S
Molecular Weight1830.14 g/mol
Exact Mass1828.77
IUPAC Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1-c1ccccc1)CC2.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCC2=C(CC1)CN=C2.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)cc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C30H29FN4O2.C30H25N5O2.C24H21F2N5OS.C22H25FN4O/c1-20-16-25(9-11-27(20)31)28-18-29(23-6-4-3-5-7-23)35(33-28)19-30(37)34-14-12-22-8-10-26(32-21(2)36)17-24(22)13-15-34;36-28(34-17-16-25-24(19-34)30(37)32-29(31-25)23-14-8-3-9-15-23)20-35-27(22-12-6-2-7-13-22)18-26(33-35)21-10-4-1-5-11-21;25-17-5-1-15(2-6-17)20-13-21(16-3-7-18(26)8-4-16)31(29-20)14-23(32)30-11-9-19-22(10-12-30)33-24(27)28-19;1-3-19-11-21(16-4-5-20(23)15(2)10-16)25-27(19)14-22(28)26-8-6-17-12-24-13-18(17)7-9-26/h3-11,16-18H,12-15,19H2,1-2H3,(H,32,36);1-15,18H,16-17,19-20H2,(H,31,32,37);1-8,13H,9-12,14H2,(H2,27,28);4-5,10-12H,3,6-9,13-14H2,1-2H3
InChIKeyNGTGQBYHPQZUIV-UHFFFAOYSA-N
XLogP17.53
TPSA278.64 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.14
LogP ≤ 517.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide with MolForge

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Related Compounds

1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-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-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 158859093
1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(5-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone
CID 160915232
1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(5-fluoro-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 161530879
1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;2-[3,5-bis(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 161701877

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-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide?
The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide (CID 159776061) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide.
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-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide?
The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide is CC(=O)Nc1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1-c1ccccc1)CC2.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCC2=C(CC1)CN=C2.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)cc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1.
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-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide?
The InChIKey is NGTGQBYHPQZUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O2.C30H25N5O2.C24H21F2N5OS.C22H25FN4O/c1-20-16-25(9-11-27(20)31)28-18-29(23-6-4-3-5-7-23)35(33-28)19-30(37)34-14-12-22-8-10-26(32-21(2)36)17-24(22)13-15-34;36-28(34-17-16-25-24(19-34)30(37)32-29(31-25)23-14-8-3-9-15-23)20-35-27(22-12-6-2-7-13-22)18-26(33-35)21-10-4-1-5-11-21;25-17-5-1-15(2-6-17)20-13-21(16-3-7-18(26)8-4-16)31(29-20)14-23(32)30-11-9-19-22(10-12-30)33-24(27)28-19;1-3-19-11-21(16-4-5-20(23)15(2)10-16)25-27(19)14-22(28)26-8-6-17-12-24-13-18(17)7-9-26/h3-11,16-18H,12-15,19H2,1-2H3,(H,32,36);1-15,18H,16-17,19-20H2,(H,31,32,37);1-8,13H,9-12,14H2,(H2,27,28);4-5,10-12H,3,6-9,13-14H2,1-2H3.
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-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide has a molecular weight of 1830.14 g/mol, XLogP of 17.53, 18 rotatable bonds, 3 hydrogen bond donors, and 19 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-bis(4-fluorophenyl)pyrazol-1-yl]ethanone;6-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydro-1H-pyrrolo[3,4-d]azepin-6-yl)ethanone;N-[3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide is sourced from PubChem (CID 159776061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).