N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide

C25H21F3N4O4 — CID 50791206

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide
SMILESCc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(OCC(=O)NCc4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C25H21F3N4O4/c1-14-3-6-17(7-4-14)32-24-23(15(2)31-32)18(25(26,27)28)10-22(30-24)34-12-21(33)29-11-16-5-8-19-20(9-16)36-13-35-19/h3-10H,11-13H2,1-2H3,(H,29,33)
InChIKeyDMVSFFVJJRMJJI-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.48
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide (PubChem CID 50791206) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide
PubChem CID50791206
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide
SMILESCc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(OCC(=O)NCc4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C25H21F3N4O4/c1-14-3-6-17(7-4-14)32-24-23(15(2)31-32)18(25(26,27)28)10-22(30-24)34-12-21(33)29-11-16-5-8-19-20(9-16)36-13-35-19/h3-10H,11-13H2,1-2H3,(H,29,33)
InChIKeyDMVSFFVJJRMJJI-UHFFFAOYSA-N
XLogP4.48
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide
CID 50791149
N-(4-ethylphenyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide
CID 50791540
N-(4-fluorophenyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide
CID 50791122
N-(2-chlorophenyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide
CID 50791456
2-[1-(4-ethylphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-morpholin-4-ylethanone
CID 50791377
2-[1-(4-ethylphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 50791402
2-[1-(4-ethylphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1R)-1-phenylethyl]acetamide
CID 94078983
2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 50791157
N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961047
2-[4-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(3-methylbutyl)acetamide
CID 50799068
2-[3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-propylacetamide
CID 50791670
2-[1-(3-chloro-2-methylphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(furan-2-ylmethyl)acetamide
CID 50791460

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide (CID 50791206) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide is Cc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(OCC(=O)NCc4ccc5c(c4)OCO5)nc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide?
The InChIKey is DMVSFFVJJRMJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-14-3-6-17(7-4-14)32-24-23(15(2)31-32)18(25(26,27)28)10-22(30-24)34-12-21(33)29-11-16-5-8-19-20(9-16)36-13-35-19/h3-10H,11-13H2,1-2H3,(H,29,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide has a molecular weight of 498.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide is sourced from PubChem (CID 50791206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).