3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid

C23H25F3N8O5S — CID 122637045

About 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid

3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid (PubChem CID 122637045) has the molecular formula C23H25F3N8O5S and a molecular weight of 582.57 g/mol. Its IUPAC name is 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid
• PubChem CID: 122637045
• Molecular Formula: C23H25F3N8O5S
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.16
• IUPAC Name: 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid
• SMILES: CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4csc(NC5CN(C(=O)O)C5)n4)c(OC(F)(F)F)cc3n2)CC1
• InChI: InChI=1S/C23H25F3N8O5S/c1-31-2-4-32(5-3-31)19(35)11-34-8-13-6-16(18(7-15(13)30-34)39-23(24,25)26)28-20(36)17-12-40-21(29-17)27-14-9-33(10-14)22(37)38/h6-8,12,14H,2-5,9-11H2,1H3,(H,27,29)(H,28,36)(H,37,38)
• InChIKey: QNHVDWDCHSPDKM-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 145.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid (CID 122637045) is 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid is CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4csc(NC5CN(C(=O)O)C5)n4)c(OC(F)(F)F)cc3n2)CC1.

What is the InChIKey of 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid?

The InChIKey is QNHVDWDCHSPDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O5S/c1-31-2-4-32(5-3-31)19(35)11-34-8-13-6-16(18(7-15(13)30-34)39-23(24,25)26)28-20(36)17-12-40-21(29-17)27-14-9-33(10-14)22(37)38/h6-8,12,14H,2-5,9-11H2,1H3,(H,27,29)(H,28,36)(H,37,38).

What are the key properties of 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid?

3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 582.57 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 122637045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).