tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C92H101BrF3N21O6S3 — CID 158829592

About tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 158829592) has the molecular formula C92H101BrF3N21O6S3 and a molecular weight of 1830.06 g/mol. Its IUPAC name is tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 158829592
• Molecular Formula: C92H101BrF3N21O6S3
• Molecular Weight: 1830.06 g/mol
• Exact Mass: 1827.65
• IUPAC Name: tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CC(C)(C)OC(=O)CBr.Cc1cc(N2CCN(CC(=O)O)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12.Cc1cc(N2CCN(CC(=O)OC(C)(C)C)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12.Cc1cc(N2CCNCC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12
• InChI: InChI=1S/C32H36FN7O2S.C28H28FN7O2S.C26H26FN7S.C6H11BrO2/c1-20-16-24(39-14-12-38(13-15-39)19-27(41)42-32(2,3)4)17-25-30(29(22-6-7-22)36-40(20)25)37(5)31-35-28(26(18-34)43-31)21-8-10-23(33)11-9-21;1-17-13-21(35-11-9-34(10-12-35)16-24(37)38)14-22-27(26(19-3-4-19)32-36(17)22)33(2)28-31-25(23(15-30)39-28)18-5-7-20(29)8-6-18;1-16-13-20(33-11-9-29-10-12-33)14-21-25(24(18-3-4-18)31-34(16)21)32(2)26-30-23(22(15-28)35-26)17-5-7-19(27)8-6-17;1-6(2,3)9-5(8)4-7/h8-11,16-17,22H,6-7,12-15,19H2,1-5H3;5-8,13-14,19H,3-4,9-12,16H2,1-2H3,(H,37,38);5-8,13-14,18,29H,3-4,9-12H2,1-2H3;4H2,1-3H3
• InChIKey: IWWLVZFLGNEIPZ-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 289.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.06
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 158829592) is tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CC(C)(C)OC(=O)CBr.Cc1cc(N2CCN(CC(=O)O)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12.Cc1cc(N2CCN(CC(=O)OC(C)(C)C)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12.Cc1cc(N2CCNCC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12.

What is the InChIKey of tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is IWWLVZFLGNEIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O2S.C28H28FN7O2S.C26H26FN7S.C6H11BrO2/c1-20-16-24(39-14-12-38(13-15-39)19-27(41)42-32(2,3)4)17-25-30(29(22-6-7-22)36-40(20)25)37(5)31-35-28(26(18-34)43-31)21-8-10-23(33)11-9-21;1-17-13-21(35-11-9-34(10-12-35)16-24(37)38)14-22-27(26(19-3-4-19)32-36(17)22)33(2)28-31-25(23(15-30)39-28)18-5-7-20(29)8-6-18;1-16-13-20(33-11-9-29-10-12-33)14-21-25(24(18-3-4-18)31-34(16)21)32(2)26-30-23(22(15-28)35-26)17-5-7-19(27)8-6-17;1-6(2,3)9-5(8)4-7/h8-11,16-17,22H,6-7,12-15,19H2,1-5H3;5-8,13-14,19H,3-4,9-12,16H2,1-2H3,(H,37,38);5-8,13-14,18,29H,3-4,9-12H2,1-2H3;4H2,1-3H3.

What are the key properties of tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 1830.06 g/mol, XLogP of 17.07, 20 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-bromoacetate;tert-butyl 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetate;2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]acetic acid;2-[(2-cyclopropyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 158829592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).