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

C32H29ClF2N4O3S — CID 134399638

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

2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134399638) has the molecular formula C32H29ClF2N4O3S and a molecular weight of 623.13 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
• PubChem CID: 134399638
• Molecular Formula: C32H29ClF2N4O3S
• Molecular Weight: 623.13 g/mol
• Exact Mass: 622.16
• IUPAC Name: 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4C(F)F)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
• InChI: InChI=1S/C32H29ClF2N4O3S/c1-17-12-25-30(28(23(17)14-27(40)41)18-2-5-21(33)6-3-18)43-31(36-25)20-4-7-26-24(13-20)29(37-39(26)32(34)35)19-8-10-38(11-9-19)22-15-42-16-22/h2-7,12-13,19,22,32H,8-11,14-16H2,1H3,(H,40,41)
• InChIKey: IGMALZQGPNEYAR-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.13
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 134399638) is 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

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

The canonical SMILES for 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4C(F)F)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.

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

The InChIKey is IGMALZQGPNEYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF2N4O3S/c1-17-12-25-30(28(23(17)14-27(40)41)18-2-5-21(33)6-3-18)43-31(36-25)20-4-7-26-24(13-20)29(37-39(26)32(34)35)19-8-10-38(11-9-19)22-15-42-16-22/h2-7,12-13,19,22,32H,8-11,14-16H2,1H3,(H,40,41).

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

2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 623.13 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134399638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).