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

C37H38ClF3N4O4S — CID 134399887

IUPAC(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4CC(F)(F)F)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H38ClF3N4O4S/c1-20-15-27-33(30(21-5-8-24(38)9-6-21)29(20)32(35(46)47)49-36(2,3)4)50-34(42-27)23-7-10-28-26(16-23)31(43-45(28)19-37(39,40)41)22-11-13-44(14-12-22)25-17-48-18-25/h5-10,15-16,22,25,32H,11-14,17-19H2,1-4H3,(H,46,47)/t32-/m0/s1
InChIKeyWNSPFWUSQSIWRE-YTTGMZPUSA-N
MW727.25 g/mol
LogP9.02
Rot. Bonds8

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399887) has the molecular formula C37H38ClF3N4O4S and a molecular weight of 727.25 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134399887
Molecular FormulaC37H38ClF3N4O4S
Molecular Weight727.25 g/mol
Exact Mass726.23
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4CC(F)(F)F)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H38ClF3N4O4S/c1-20-15-27-33(30(21-5-8-24(38)9-6-21)29(20)32(35(46)47)49-36(2,3)4)50-34(42-27)23-7-10-28-26(16-23)31(43-45(28)19-37(39,40)41)22-11-13-44(14-12-22)25-17-48-18-25/h5-10,15-16,22,25,32H,11-14,17-19H2,1-4H3,(H,46,47)/t32-/m0/s1
InChIKeyWNSPFWUSQSIWRE-YTTGMZPUSA-N
XLogP9.02
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.25
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399887) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4CC(F)(F)F)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WNSPFWUSQSIWRE-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H38ClF3N4O4S/c1-20-15-27-33(30(21-5-8-24(38)9-6-21)29(20)32(35(46)47)49-36(2,3)4)50-34(42-27)23-7-10-28-26(16-23)31(43-45(28)19-37(39,40)41)22-11-13-44(14-12-22)25-17-48-18-25/h5-10,15-16,22,25,32H,11-14,17-19H2,1-4H3,(H,46,47)/t32-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 727.25 g/mol, XLogP of 9.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134399887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).