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

C38H40ClF2N5O4S — CID 134399907

IUPAC(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)N1CC(N2CCC(c3nn(C(F)F)c4ccc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)cc34)CC2)C1
InChIInChI=1S/C38H40ClF2N5O4S/c1-20-16-28-34(31(22-6-9-25(39)10-7-22)30(20)33(36(48)49)50-38(3,4)5)51-35(42-28)24-8-11-29-27(17-24)32(43-46(29)37(40)41)23-12-14-44(15-13-23)26-18-45(19-26)21(2)47/h6-11,16-17,23,26,33,37H,12-15,18-19H2,1-5H3,(H,48,49)/t33-/m0/s1
InChIKeyJANUVZSMKBETDI-XIFFEERXSA-N
MW736.29 g/mol
LogP8.69
Rot. Bonds8

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

(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399907) has the molecular formula C38H40ClF2N5O4S and a molecular weight of 736.29 g/mol. Its IUPAC name is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134399907
Molecular FormulaC38H40ClF2N5O4S
Molecular Weight736.29 g/mol
Exact Mass735.25
IUPAC Name(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)N1CC(N2CCC(c3nn(C(F)F)c4ccc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)cc34)CC2)C1
InChIInChI=1S/C38H40ClF2N5O4S/c1-20-16-28-34(31(22-6-9-25(39)10-7-22)30(20)33(36(48)49)50-38(3,4)5)51-35(42-28)24-8-11-29-27(17-24)32(43-46(29)37(40)41)23-12-14-44(15-13-23)26-18-45(19-26)21(2)47/h6-11,16-17,23,26,33,37H,12-15,18-19H2,1-5H3,(H,48,49)/t33-/m0/s1
InChIKeyJANUVZSMKBETDI-XIFFEERXSA-N
XLogP8.69
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.29
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-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-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399907) is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)N1CC(N2CCC(c3nn(C(F)F)c4ccc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)cc34)CC2)C1.
What is the InChIKey of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JANUVZSMKBETDI-XIFFEERXSA-N. The full InChI is InChI=1S/C38H40ClF2N5O4S/c1-20-16-28-34(31(22-6-9-25(39)10-7-22)30(20)33(36(48)49)50-38(3,4)5)51-35(42-28)24-8-11-29-27(17-24)32(43-46(29)37(40)41)23-12-14-44(15-13-23)26-18-45(19-26)21(2)47/h6-11,16-17,23,26,33,37H,12-15,18-19H2,1-5H3,(H,48,49)/t33-/m0/s1.
What are the key properties of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 736.29 g/mol, XLogP of 8.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)indazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134399907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).