2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C60H67ClF2N16O4S2 — CID 158525845

About 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 158525845) has the molecular formula C60H67ClF2N16O4S2 and a molecular weight of 1213.89 g/mol. Its IUPAC name is 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 158525845
• Molecular Formula: C60H67ClF2N16O4S2
• Molecular Weight: 1213.89 g/mol
• Exact Mass: 1212.46
• IUPAC Name: 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(N3CCNCC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(CCl)N1CC(O)C1
• InChI: InChI=1S/C30H33FN8O2S.C25H26FN7S.C5H8ClNO2/c1-4-39-29(35(3)30-33-28(25(15-32)42-30)20-5-7-21(31)8-6-20)24-14-22(13-19(2)27(24)34-39)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38;1-4-33-24(20-14-19(13-16(2)22(20)30-33)32-11-9-28-10-12-32)31(3)25-29-23(21(15-27)34-25)17-5-7-18(26)8-6-17;6-1-5(9)7-2-4(8)3-7/h5-8,13-14,23,40H,4,9-12,16-18H2,1-3H3;5-8,13-14,28H,4,9-12H2,1-3H3;4,8H,1-3H2
• InChIKey: HMTRPVKWTRRICW-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 218.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.89
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 158525845) is 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCn1nc2c(C)cc(N3CCNCC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(CCl)N1CC(O)C1.

What is the InChIKey of 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is HMTRPVKWTRRICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2S.C25H26FN7S.C5H8ClNO2/c1-4-39-29(35(3)30-33-28(25(15-32)42-30)20-5-7-21(31)8-6-20)24-14-22(13-19(2)27(24)34-39)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38;1-4-33-24(20-14-19(13-16(2)22(20)30-33)32-11-9-28-10-12-32)31(3)25-29-23(21(15-27)34-25)17-5-7-18(26)8-6-17;6-1-5(9)7-2-4(8)3-7/h5-8,13-14,23,40H,4,9-12,16-18H2,1-3H3;5-8,13-14,28H,4,9-12H2,1-3H3;4,8H,1-3H2.

What are the key properties of 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 1213.89 g/mol, XLogP of 7.70, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylindazol-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 158525845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).