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

C38H40ClF2N5O5S — CID 134399916

IUPAC(2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC(=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/C38H40ClF2N5O5S/c1-20-16-27-33(30(21-6-9-24(39)10-7-21)29(20)32(35(47)48)51-38(2,3)4)52-34(42-27)23-8-11-28-26(17-23)31(43-46(28)36(40)41)22-12-14-44(15-13-22)25-18-45(19-25)37(49)50-5/h6-11,16-17,22,25,32,36H,12-15,18-19H2,1-5H3,(H,47,48)/t32-/m0/s1
InChIKeyTXBXFRMQLGOSDT-YTTGMZPUSA-N
MW752.28 g/mol
LogP8.91
Rot. Bonds8

About (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-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-(1-methoxycarbonylazetidin-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 134399916) has the molecular formula C38H40ClF2N5O5S and a molecular weight of 752.28 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-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-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134399916
Molecular FormulaC38H40ClF2N5O5S
Molecular Weight752.28 g/mol
Exact Mass751.24
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC(=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/C38H40ClF2N5O5S/c1-20-16-27-33(30(21-6-9-24(39)10-7-21)29(20)32(35(47)48)51-38(2,3)4)52-34(42-27)23-8-11-28-26(17-23)31(43-46(28)36(40)41)22-12-14-44(15-13-22)25-18-45(19-25)37(49)50-5/h6-11,16-17,22,25,32,36H,12-15,18-19H2,1-5H3,(H,47,48)/t32-/m0/s1
InChIKeyTXBXFRMQLGOSDT-YTTGMZPUSA-N
XLogP8.91
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.28
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-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-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399916) is (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-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-(1-methoxycarbonylazetidin-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-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COC(=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-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-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 TXBXFRMQLGOSDT-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H40ClF2N5O5S/c1-20-16-27-33(30(21-6-9-24(39)10-7-21)29(20)32(35(47)48)51-38(2,3)4)52-34(42-27)23-8-11-28-26(17-23)31(43-46(28)36(40)41)22-12-14-44(15-13-22)25-18-45(19-25)37(49)50-5/h6-11,16-17,22,25,32,36H,12-15,18-19H2,1-5H3,(H,47,48)/t32-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-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-(1-methoxycarbonylazetidin-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 752.28 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-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 134399916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).