2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H38ClN5O3S — CID 155173088

About 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 155173088) has the molecular formula C34H38ClN5O3S and a molecular weight of 632.23 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 155173088
• Molecular Formula: C34H38ClN5O3S
• Molecular Weight: 632.23 g/mol
• Exact Mass: 631.24
• IUPAC Name: 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(N3CC[C@H](N(C)C)C3)nn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H38ClN5O3S/c1-19-16-25-30(28(20-8-11-22(35)12-9-20)27(19)29(33(41)42)43-34(2,3)4)44-32(36-25)21-10-13-26-24(17-21)31(37-39(26)7)40-15-14-23(18-40)38(5)6/h8-13,16-17,23,29H,14-15,18H2,1-7H3,(H,41,42)/t23-,29?/m0/s1
• InChIKey: GJQYYFHBWFKEEE-QASNXKAYSA-N
• XLogP: 7.56
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.23
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 155173088) is 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(N3CC[C@H](N(C)C)C3)nn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GJQYYFHBWFKEEE-QASNXKAYSA-N. The full InChI is InChI=1S/C34H38ClN5O3S/c1-19-16-25-30(28(20-8-11-22(35)12-9-20)27(19)29(33(41)42)43-34(2,3)4)44-32(36-25)21-10-13-26-24(17-21)31(37-39(26)7)40-15-14-23(18-40)38(5)6/h8-13,16-17,23,29H,14-15,18H2,1-7H3,(H,41,42)/t23-,29?/m0/s1.

What are the key properties of 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 632.23 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 155173088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).