2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C26H27F2N7OS — CID 175049288

About 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 175049288) has the molecular formula C26H27F2N7OS and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 175049288
• Molecular Formula: C26H27F2N7OS
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCNCC3CO)cc(F)c2nn1CC
• InChI: InChI=1S/C26H27F2N7OS/c1-3-33(26-31-23(22(13-29)37-26)16-5-7-17(27)8-6-16)25-20-11-18(34-10-9-30-14-19(34)15-36)12-21(28)24(20)32-35(25)4-2/h5-8,11-12,19,30,36H,3-4,9-10,14-15H2,1-2H3
• InChIKey: XRMYHAITYDOKLE-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 93.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 175049288) is 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCNCC3CO)cc(F)c2nn1CC.

What is the InChIKey of 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is XRMYHAITYDOKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7OS/c1-3-33(26-31-23(22(13-29)37-26)16-5-7-17(27)8-6-16)25-20-11-18(34-10-9-30-14-19(34)15-36)12-21(28)24(20)32-35(25)4-2/h5-8,11-12,19,30,36H,3-4,9-10,14-15H2,1-2H3.

What are the key properties of 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 523.61 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 175049288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).