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

C37H39ClF2N6O4S — CID 134816912

IUPAC(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)pyrazolo[4,3-b]pyridin-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)nc34)CC2)C1
InChIInChI=1S/C37H39ClF2N6O4S/c1-19-16-26-33(29(21-6-8-23(38)9-7-21)28(19)32(35(48)49)50-37(3,4)5)51-34(42-26)25-10-11-27-31(41-25)30(43-46(27)36(39)40)22-12-14-44(15-13-22)24-17-45(18-24)20(2)47/h6-11,16,22,24,32,36H,12-15,17-18H2,1-5H3,(H,48,49)/t32-/m0/s1
InChIKeyNEOBVFWJRXNAIY-YTTGMZPUSA-N
MW737.27 g/mol
LogP8.08
Rot. Bonds8

About (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134816912) has the molecular formula C37H39ClF2N6O4S and a molecular weight of 737.27 g/mol. Its IUPAC name is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134816912
Molecular FormulaC37H39ClF2N6O4S
Molecular Weight737.27 g/mol
Exact Mass736.24
IUPAC Name(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)pyrazolo[4,3-b]pyridin-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)nc34)CC2)C1
InChIInChI=1S/C37H39ClF2N6O4S/c1-19-16-26-33(29(21-6-8-23(38)9-7-21)28(19)32(35(48)49)50-37(3,4)5)51-34(42-26)25-10-11-27-31(41-25)30(43-46(27)36(39)40)22-12-14-44(15-13-22)24-17-45(18-24)20(2)47/h6-11,16,22,24,32,36H,12-15,17-18H2,1-5H3,(H,48,49)/t32-/m0/s1
InChIKeyNEOBVFWJRXNAIY-YTTGMZPUSA-N
XLogP8.08
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.27
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134816912) is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-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)nc34)CC2)C1.
What is the InChIKey of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)pyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NEOBVFWJRXNAIY-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H39ClF2N6O4S/c1-19-16-26-33(29(21-6-8-23(38)9-7-21)28(19)32(35(48)49)50-37(3,4)5)51-34(42-26)25-10-11-27-31(41-25)30(43-46(27)36(39)40)22-12-14-44(15-13-22)24-17-45(18-24)20(2)47/h6-11,16,22,24,32,36H,12-15,17-18H2,1-5H3,(H,48,49)/t32-/m0/s1.
What are the key properties of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-(difluoromethyl)pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-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 737.27 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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)pyrazolo[4,3-b]pyridin-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 134816912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).