(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H37ClF2N4O4S — CID 134399643

IUPAC(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4C(F)F)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H37ClF2N4O4S/c1-19-15-26-32(29(20-5-8-23(37)9-6-20)28(19)31(34(44)45)47-36(2,3)4)48-33(40-26)22-7-10-27-25(16-22)30(41-43(27)35(38)39)21-11-13-42(14-12-21)24-17-46-18-24/h5-10,15-16,21,24,31,35H,11-14,17-18H2,1-4H3,(H,44,45)/t31-/m0/s1
InChIKeyVTCOEYRXOUZALJ-HKBQPEDESA-N
MW695.23 g/mol
LogP8.86
Rot. Bonds8

About (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399643) has the molecular formula C36H37ClF2N4O4S and a molecular weight of 695.23 g/mol. Its IUPAC name is (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134399643
Molecular FormulaC36H37ClF2N4O4S
Molecular Weight695.23 g/mol
Exact Mass694.22
IUPAC Name(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4C(F)F)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H37ClF2N4O4S/c1-19-15-26-32(29(20-5-8-23(37)9-6-20)28(19)31(34(44)45)47-36(2,3)4)48-33(40-26)22-7-10-27-25(16-22)30(41-43(27)35(38)39)21-11-13-42(14-12-21)24-17-46-18-24/h5-10,15-16,21,24,31,35H,11-14,17-18H2,1-4H3,(H,44,45)/t31-/m0/s1
InChIKeyVTCOEYRXOUZALJ-HKBQPEDESA-N
XLogP8.86
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.23
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399643) is (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5COC5)CC3)nn4C(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)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VTCOEYRXOUZALJ-HKBQPEDESA-N. The full InChI is InChI=1S/C36H37ClF2N4O4S/c1-19-15-26-32(29(20-5-8-23(37)9-6-20)28(19)31(34(44)45)47-36(2,3)4)48-33(40-26)22-7-10-27-25(16-22)30(41-43(27)35(38)39)21-11-13-42(14-12-21)24-17-46-18-24/h5-10,15-16,21,24,31,35H,11-14,17-18H2,1-4H3,(H,44,45)/t31-/m0/s1.
What are the key properties of (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 695.23 g/mol, XLogP of 8.86, 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)-2-[1-(difluoromethyl)-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134399643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).