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

C37H39ClF2N4O3S — CID 134464111

IUPAC(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CC(F)(F)C5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H39ClF2N4O3S/c1-20-16-27-33(30(21-6-9-24(38)10-7-21)29(20)32(35(45)46)47-36(2,3)4)48-34(41-27)23-8-11-28-26(17-23)31(42-43(28)5)22-12-14-44(15-13-22)25-18-37(39,40)19-25/h6-11,16-17,22,25,32H,12-15,18-19H2,1-5H3,(H,45,46)/t32-/m0/s1
InChIKeyWGULQLMCAHIQNJ-YTTGMZPUSA-N
MW693.26 g/mol
LogP9.40
Rot. Bonds7

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

(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134464111) has the molecular formula C37H39ClF2N4O3S and a molecular weight of 693.26 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-1-methylindazol-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-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134464111
Molecular FormulaC37H39ClF2N4O3S
Molecular Weight693.26 g/mol
Exact Mass692.24
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CC(F)(F)C5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H39ClF2N4O3S/c1-20-16-27-33(30(21-6-9-24(38)10-7-21)29(20)32(35(45)46)47-36(2,3)4)48-34(41-27)23-8-11-28-26(17-23)31(42-43(28)5)22-12-14-44(15-13-22)25-18-37(39,40)19-25/h6-11,16-17,22,25,32H,12-15,18-19H2,1-5H3,(H,45,46)/t32-/m0/s1
InChIKeyWGULQLMCAHIQNJ-YTTGMZPUSA-N
XLogP9.40
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.26
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-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)-2-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-1-methylindazol-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-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134464111) is (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-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 (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-1-methylindazol-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-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-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(C3CCN(C5CC(F)(F)C5)CC3)nn4C)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-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WGULQLMCAHIQNJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H39ClF2N4O3S/c1-20-16-27-33(30(21-6-9-24(38)10-7-21)29(20)32(35(45)46)47-36(2,3)4)48-34(41-27)23-8-11-28-26(17-23)31(42-43(28)5)22-12-14-44(15-13-22)25-18-37(39,40)19-25/h6-11,16-17,22,25,32H,12-15,18-19H2,1-5H3,(H,45,46)/t32-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-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 693.26 g/mol, XLogP of 9.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(3,3-difluorocyclobutyl)piperidin-4-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 134464111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).