2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine

C82H93ClF6N20O4S3 — CID 159270676

About 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine

2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine (PubChem CID 159270676) has the molecular formula C82H93ClF6N20O4S3 and a molecular weight of 1668.42 g/mol. Its IUPAC name is 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine
• PubChem CID: 159270676
• Molecular Formula: C82H93ClF6N20O4S3
• Molecular Weight: 1668.42 g/mol
• Exact Mass: 1666.64
• IUPAC Name: 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine
• SMILES: CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2cc(N3CCCCC3)cc(F)c2nn1CC.CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2cc(N3CCNCC3)cc(F)c2nn1CC.CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nn1CC.O=C(CCl)N1CC(O)C1
• InChI: InChI=1S/C28H32F2N8O2S.C25H27F2N5S.C24H26F2N6S.C5H8ClNO2/c1-3-37(28-31-22(17-41-28)18-5-7-19(29)8-6-18)27-26-25(33-38(27)4-2)21(30)13-23(32-26)35-11-9-34(10-12-35)16-24(40)36-14-20(39)15-36;1-3-31(25-28-22(16-33-25)17-8-10-18(26)11-9-17)24-20-14-19(30-12-6-5-7-13-30)15-21(27)23(20)29-32(24)4-2;1-3-31(24-28-21(15-33-24)16-5-7-17(25)8-6-16)23-19-13-18(30-11-9-27-10-12-30)14-20(26)22(19)29-32(23)4-2;6-1-5(9)7-2-4(8)3-7/h5-8,13,17,20,39H,3-4,9-12,14-16H2,1-2H3;8-11,14-16H,3-7,12-13H2,1-2H3;5-8,13-15,27H,3-4,9-12H2,1-2H3;4,8H,1-3H2
• InChIKey: KXRDBRNWSNNELJ-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 220.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.42
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine?

The IUPAC name of 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine (CID 159270676) is 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine?

The canonical SMILES for 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine is CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2cc(N3CCCCC3)cc(F)c2nn1CC.CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2cc(N3CCNCC3)cc(F)c2nn1CC.CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nn1CC.O=C(CCl)N1CC(O)C1.

What is the InChIKey of 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine?

The InChIKey is KXRDBRNWSNNELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2S.C25H27F2N5S.C24H26F2N6S.C5H8ClNO2/c1-3-37(28-31-22(17-41-28)18-5-7-19(29)8-6-18)27-26-25(33-38(27)4-2)21(30)13-23(32-26)35-11-9-34(10-12-35)16-24(40)36-14-20(39)15-36;1-3-31(25-28-22(16-33-25)17-8-10-18(26)11-9-17)24-20-14-19(30-12-6-5-7-13-30)15-21(27)23(20)29-32(24)4-2;1-3-31(24-28-21(15-33-24)16-5-7-17(25)8-6-16)23-19-13-18(30-11-9-27-10-12-30)14-20(26)22(19)29-32(23)4-2;6-1-5(9)7-2-4(8)3-7/h5-8,13,17,20,39H,3-4,9-12,14-16H2,1-2H3;8-11,14-16H,3-7,12-13H2,1-2H3;5-8,13-15,27H,3-4,9-12H2,1-2H3;4,8H,1-3H2.

What are the key properties of 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine?

2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine has a molecular weight of 1668.42 g/mol, XLogP of 14.40, 21 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone;N-ethyl-N-(2-ethyl-7-fluoro-5-piperazin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;N-ethyl-N-(2-ethyl-7-fluoro-5-piperidin-1-ylindazol-3-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 159270676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).