1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one

C20H15F5N4O2S — CID 135508281

IUPAC1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(CCc2nc(-c3ccc(OC(F)F)cc3)cs2)c2[nH]c(=O)cc(C(F)(F)F)c12
InChIInChI=1S/C20H15F5N4O2S/c1-10-17-13(20(23,24)25)8-15(30)27-18(17)29(28-10)7-6-16-26-14(9-32-16)11-2-4-12(5-3-11)31-19(21)22/h2-5,8-9,19H,6-7H2,1H3,(H,27,30)
InChIKeyXDSJIXUQYMOQQD-UHFFFAOYSA-N
MW470.42 g/mol
LogP5.02
Rot. Bonds6

About 1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one

1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135508281) has the molecular formula C20H15F5N4O2S and a molecular weight of 470.42 g/mol. Its IUPAC name is 1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135508281
Molecular FormulaC20H15F5N4O2S
Molecular Weight470.42 g/mol
Exact Mass470.08
IUPAC Name1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(CCc2nc(-c3ccc(OC(F)F)cc3)cs2)c2[nH]c(=O)cc(C(F)(F)F)c12
InChIInChI=1S/C20H15F5N4O2S/c1-10-17-13(20(23,24)25)8-15(30)27-18(17)29(28-10)7-6-16-26-14(9-32-16)11-2-4-12(5-3-11)31-19(21)22/h2-5,8-9,19H,6-7H2,1H3,(H,27,30)
InChIKeyXDSJIXUQYMOQQD-UHFFFAOYSA-N
XLogP5.02
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135508281) is 1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(CCc2nc(-c3ccc(OC(F)F)cc3)cs2)c2[nH]c(=O)cc(C(F)(F)F)c12.
What is the InChIKey of 1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is XDSJIXUQYMOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O2S/c1-10-17-13(20(23,24)25)8-15(30)27-18(17)29(28-10)7-6-16-26-14(9-32-16)11-2-4-12(5-3-11)31-19(21)22/h2-5,8-9,19H,6-7H2,1H3,(H,27,30).
What are the key properties of 1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 470.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135508281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).