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

C35H36ClF2N5O4S — CID 134399672

IUPAC(2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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
SMILESCc1cc2nc(-c3ccc4c(n3)c(C3CCN(C5COC5)CC3)nn4C(F)F)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H36ClF2N5O4S/c1-18-15-24-31(27(19-5-7-21(36)8-6-19)26(18)30(33(44)45)47-35(2,3)4)48-32(40-24)23-9-10-25-29(39-23)28(41-43(25)34(37)38)20-11-13-42(14-12-20)22-16-46-17-22/h5-10,15,20,22,30,34H,11-14,16-17H2,1-4H3,(H,44,45)/t30-/m0/s1
InChIKeyUTKINVFXJMOJST-PMERELPUSA-N
MW696.22 g/mol
LogP8.25
Rot. Bonds8

About (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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

(2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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 134399672) has the molecular formula C35H36ClF2N5O4S and a molecular weight of 696.22 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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 Name(2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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 CID134399672
Molecular FormulaC35H36ClF2N5O4S
Molecular Weight696.22 g/mol
Exact Mass695.21
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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
SMILESCc1cc2nc(-c3ccc4c(n3)c(C3CCN(C5COC5)CC3)nn4C(F)F)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H36ClF2N5O4S/c1-18-15-24-31(27(19-5-7-21(36)8-6-19)26(18)30(33(44)45)47-35(2,3)4)48-32(40-24)23-9-10-25-29(39-23)28(41-43(25)34(37)38)20-11-13-42(14-12-20)22-16-46-17-22/h5-10,15,20,22,30,34H,11-14,16-17H2,1-4H3,(H,44,45)/t30-/m0/s1
InChIKeyUTKINVFXJMOJST-PMERELPUSA-N
XLogP8.25
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.22
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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 (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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 (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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 134399672) is (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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 (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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 (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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 Cc1cc2nc(-c3ccc4c(n3)c(C3CCN(C5COC5)CC3)nn4C(F)F)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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 UTKINVFXJMOJST-PMERELPUSA-N. The full InChI is InChI=1S/C35H36ClF2N5O4S/c1-18-15-24-31(27(19-5-7-21(36)8-6-19)26(18)30(33(44)45)47-35(2,3)4)48-32(40-24)23-9-10-25-29(39-23)28(41-43(25)34(37)38)20-11-13-42(14-12-20)22-16-46-17-22/h5-10,15,20,22,30,34H,11-14,16-17H2,1-4H3,(H,44,45)/t30-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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?
(2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(oxetan-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 696.22 g/mol, XLogP of 8.25, 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-(oxetan-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 134399672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).