[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

C32H29F3N4O4 — CID 59825048

IUPAC[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(-c3cccc(C(O)c4ncccc4C(F)(F)F)c3)cc12
InChIInChI=1S/C32H29F3N4O4/c1-31(2,3)30(41)43-18-39-29-23(26(38-39)22-11-5-6-13-25(22)42-4)16-21(17-37-29)19-9-7-10-20(15-19)28(40)27-24(32(33,34)35)12-8-14-36-27/h5-17,28,40H,18H2,1-4H3
InChIKeyCAKBXNYDXQXKJL-UHFFFAOYSA-N
MW590.60 g/mol
LogP6.82
Rot. Bonds7

About [5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59825048) has the molecular formula C32H29F3N4O4 and a molecular weight of 590.60 g/mol. Its IUPAC name is [5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID59825048
Molecular FormulaC32H29F3N4O4
Molecular Weight590.60 g/mol
Exact Mass590.21
IUPAC Name[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(-c3cccc(C(O)c4ncccc4C(F)(F)F)c3)cc12
InChIInChI=1S/C32H29F3N4O4/c1-31(2,3)30(41)43-18-39-29-23(26(38-39)22-11-5-6-13-25(22)42-4)16-21(17-37-29)19-9-7-10-20(15-19)28(40)27-24(32(33,34)35)12-8-14-36-27/h5-17,28,40H,18H2,1-4H3
InChIKeyCAKBXNYDXQXKJL-UHFFFAOYSA-N
XLogP6.82
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (CID 59825048) is [5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(-c3cccc(C(O)c4ncccc4C(F)(F)F)c3)cc12.
What is the InChIKey of [5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is CAKBXNYDXQXKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O4/c1-31(2,3)30(41)43-18-39-29-23(26(38-39)22-11-5-6-13-25(22)42-4)16-21(17-37-29)19-9-7-10-20(15-19)28(40)27-24(32(33,34)35)12-8-14-36-27/h5-17,28,40H,18H2,1-4H3.
What are the key properties of [5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
[5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 590.60 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59825048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).