2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C107H107BrClF4N33O10S4 — CID 157210048

About 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 157210048) has the molecular formula C107H107BrClF4N33O10S4 and a molecular weight of 2334.87 g/mol. Its IUPAC name is 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 157210048
• Molecular Formula: C107H107BrClF4N33O10S4
• Molecular Weight: 2334.87 g/mol
• Exact Mass: 2331.66
• IUPAC Name: 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1CCNCC1=O.CCc1nn2ccc(Cl)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2ccc(N3CCCC(=O)C3)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2ccc(N3CCN(CC(=O)N4CC(O)C4)C(=O)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2ccc(N3CCNC(=O)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(CBr)N1CC(O)C1
• InChI: InChI=1S/C28H28FN9O3S.C23H21FN8OS.C23H20FN7OS.C19H14ClFN6S.C9H16N2O3.C5H8BrNO2/c1-3-20-26(34(2)28-32-25(21(12-30)42-28)17-4-6-18(29)7-5-17)27-31-22(8-9-38(27)33-20)35-10-11-36(23(40)15-35)16-24(41)37-13-19(39)14-37;1-3-16-21(22-27-18(8-10-32(22)29-16)31-11-9-26-19(33)13-31)30(2)23-28-20(17(12-25)34-23)14-4-6-15(24)7-5-14;1-2-17-21(22-26-19(9-11-31(22)29-17)30-10-3-4-16(32)13-30)28-23-27-20(18(12-25)33-23)14-5-7-15(24)8-6-14;1-3-13-17(18-23-15(20)8-9-27(18)25-13)26(2)19-24-16(14(10-22)28-19)11-4-6-12(21)7-5-11;1-9(2,3)14-8(13)11-5-4-10-6-7(11)12;6-1-5(9)7-2-4(8)3-7/h4-9,19,39H,3,10-11,13-16H2,1-2H3;4-8,10H,3,9,11,13H2,1-2H3,(H,26,33);5-9,11H,2-4,10,13H2,1H3,(H,27,28);4-9H,3H2,1-2H3;10H,4-6H2,1-3H3;4,8H,1-3H2
• InChIKey: ARUBQBPBAOBRTB-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 505.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 22
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2334.87
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 157210048) is 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CC(C)(C)OC(=O)N1CCNCC1=O.CCc1nn2ccc(Cl)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2ccc(N3CCCC(=O)C3)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2ccc(N3CCN(CC(=O)N4CC(O)C4)C(=O)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2ccc(N3CCNC(=O)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(CBr)N1CC(O)C1.

What is the InChIKey of 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is ARUBQBPBAOBRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O3S.C23H21FN8OS.C23H20FN7OS.C19H14ClFN6S.C9H16N2O3.C5H8BrNO2/c1-3-20-26(34(2)28-32-25(21(12-30)42-28)17-4-6-18(29)7-5-17)27-31-22(8-9-38(27)33-20)35-10-11-36(23(40)15-35)16-24(41)37-13-19(39)14-37;1-3-16-21(22-27-18(8-10-32(22)29-16)31-11-9-26-19(33)13-31)30(2)23-28-20(17(12-25)34-23)14-4-6-15(24)7-5-14;1-2-17-21(22-26-19(9-11-31(22)29-17)30-10-3-4-16(32)13-30)28-23-27-20(18(12-25)33-23)14-5-7-15(24)8-6-14;1-3-13-17(18-23-15(20)8-9-27(18)25-13)26(2)19-24-16(14(10-22)28-19)11-4-6-12(21)7-5-11;1-9(2,3)14-8(13)11-5-4-10-6-7(11)12;6-1-5(9)7-2-4(8)3-7/h4-9,19,39H,3,10-11,13-16H2,1-2H3;4-8,10H,3,9,11,13H2,1-2H3,(H,26,33);5-9,11H,2-4,10,13H2,1H3,(H,27,28);4-9H,3H2,1-2H3;10H,4-6H2,1-3H3;4,8H,1-3H2.

What are the key properties of 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 2334.87 g/mol, XLogP of 14.30, 22 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-(3-hydroxyazetidin-1-yl)ethanone;tert-butyl 2-oxopiperazine-1-carboxylate;2-[(5-chloro-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-(3-oxopiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 157210048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).