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

C37H39ClF2N6O5S — CID 155173105

IUPAC2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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(OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)nc34)CC2)C1
InChIInChI=1S/C37H39ClF2N6O5S/c1-19-16-25-32(28(20-6-8-22(38)9-7-20)27(19)31(34(47)48)51-37(2,3)4)52-33(42-25)24-10-11-26-30(41-24)29(43-46(26)35(39)40)21-12-14-44(15-13-21)23-17-45(18-23)36(49)50-5/h6-11,16,21,23,31,35H,12-15,17-18H2,1-5H3,(H,47,48)
InChIKeySXIWETBFSNVVAV-UHFFFAOYSA-N
MW753.27 g/mol
LogP8.30
Rot. Bonds8

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

2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 155173105) has the molecular formula C37H39ClF2N6O5S and a molecular weight of 753.27 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID155173105
Molecular FormulaC37H39ClF2N6O5S
Molecular Weight753.27 g/mol
Exact Mass752.24
IUPAC Name2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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(OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)nc34)CC2)C1
InChIInChI=1S/C37H39ClF2N6O5S/c1-19-16-25-32(28(20-6-8-22(38)9-7-20)27(19)31(34(47)48)51-37(2,3)4)52-33(42-25)24-10-11-26-30(41-24)29(43-46(26)35(39)40)21-12-14-44(15-13-21)23-17-45(18-23)36(49)50-5/h6-11,16,21,23,31,35H,12-15,17-18H2,1-5H3,(H,47,48)
InChIKeySXIWETBFSNVVAV-UHFFFAOYSA-N
XLogP8.30
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.27
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 155173105) is 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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(OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)nc34)CC2)C1.
What is the InChIKey of 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SXIWETBFSNVVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClF2N6O5S/c1-19-16-25-32(28(20-6-8-22(38)9-7-20)27(19)31(34(47)48)51-37(2,3)4)52-33(42-25)24-10-11-26-30(41-24)29(43-46(26)35(39)40)21-12-14-44(15-13-21)23-17-45(18-23)36(49)50-5/h6-11,16,21,23,31,35H,12-15,17-18H2,1-5H3,(H,47,48).
What are the key properties of 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 753.27 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 155173105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).