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

C39H43ClF3N5O3S — CID 134399615

IUPAC(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(C)C(F)(F)F)C5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C39H43ClF3N5O3S/c1-21-17-29-35(32(23-7-10-26(40)11-8-23)31(21)34(37(49)50)51-38(3,4)5)52-36(44-29)25-9-12-30-28(18-25)33(45-46(30)6)24-13-15-47(16-14-24)27-19-48(20-27)22(2)39(41,42)43/h7-12,17-18,22,24,27,34H,13-16,19-20H2,1-6H3,(H,49,50)/t22?,34-/m0/s1
InChIKeyWJTNJGSQKOHZHQ-OHXFNNSHSA-N
MW754.32 g/mol
LogP9.23
Rot. Bonds8

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399615) has the molecular formula C39H43ClF3N5O3S and a molecular weight of 754.32 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]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-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134399615
Molecular FormulaC39H43ClF3N5O3S
Molecular Weight754.32 g/mol
Exact Mass753.27
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(C)C(F)(F)F)C5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C39H43ClF3N5O3S/c1-21-17-29-35(32(23-7-10-26(40)11-8-23)31(21)34(37(49)50)51-38(3,4)5)52-36(44-29)25-9-12-30-28(18-25)33(45-46(30)6)24-13-15-47(16-14-24)27-19-48(20-27)22(2)39(41,42)43/h7-12,17-18,22,24,27,34H,13-16,19-20H2,1-6H3,(H,49,50)/t22?,34-/m0/s1
InChIKeyWJTNJGSQKOHZHQ-OHXFNNSHSA-N
XLogP9.23
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.32
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]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-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]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-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399615) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]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-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]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-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(C)C(F)(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)-5-methyl-2-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WJTNJGSQKOHZHQ-OHXFNNSHSA-N. The full InChI is InChI=1S/C39H43ClF3N5O3S/c1-21-17-29-35(32(23-7-10-26(40)11-8-23)31(21)34(37(49)50)51-38(3,4)5)52-36(44-29)25-9-12-30-28(18-25)33(45-46(30)6)24-13-15-47(16-14-24)27-19-48(20-27)22(2)39(41,42)43/h7-12,17-18,22,24,27,34H,13-16,19-20H2,1-6H3,(H,49,50)/t22?,34-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 754.32 g/mol, XLogP of 9.23, 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-[1-methyl-3-[1-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134399615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).