2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid

C31H29ClF3N5O2S — CID 134289834

About 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289834) has the molecular formula C31H29ClF3N5O2S and a molecular weight of 628.12 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
• PubChem CID: 134289834
• Molecular Formula: C31H29ClF3N5O2S
• Molecular Weight: 628.12 g/mol
• Exact Mass: 627.17
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(N3CCN(C(C)C(F)(F)F)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
• InChI: InChI=1S/C31H29ClF3N5O2S/c1-17-14-24-28(27(22(17)16-26(41)42)19-4-7-21(32)8-5-19)43-30(36-24)20-6-9-25-23(15-20)29(37-38(25)3)40-12-10-39(11-13-40)18(2)31(33,34)35/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,41,42)
• InChIKey: GPSHEXOOHABEGH-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.12
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?

The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid (CID 134289834) is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?

The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(N3CCN(C(C)C(F)(F)F)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?

The InChIKey is GPSHEXOOHABEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N5O2S/c1-17-14-24-28(27(22(17)16-26(41)42)19-4-7-21(32)8-5-19)43-30(36-24)20-6-9-25-23(15-20)29(37-38(25)3)40-12-10-39(11-13-40)18(2)31(33,34)35/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,41,42).

What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid?

2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 628.12 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).