N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide

C23H17F3N4O3 — CID 134800747

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCn1ncc2c(C(=O)NCc3ccc4c(c3)OCO4)cc(-c3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C23H17F3N4O3/c1-30-21-17(11-28-30)16(9-18(29-21)14-3-5-15(6-4-14)23(24,25)26)22(31)27-10-13-2-7-19-20(8-13)33-12-32-19/h2-9,11H,10,12H2,1H3,(H,27,31)
InChIKeyMMYGITHESRVEST-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.31
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 134800747) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID134800747
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCn1ncc2c(C(=O)NCc3ccc4c(c3)OCO4)cc(-c3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C23H17F3N4O3/c1-30-21-17(11-28-30)16(9-18(29-21)14-3-5-15(6-4-14)23(24,25)26)22(31)27-10-13-2-7-19-20(8-13)33-12-32-19/h2-9,11H,10,12H2,1H3,(H,27,31)
InChIKeyMMYGITHESRVEST-UHFFFAOYSA-N
XLogP4.31
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 57395101
3,4-dimethoxy-N-(3-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}phenyl)benzamide
CID 7217791
6-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9357704
6-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9507180
(5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-pyrrolidin-1-yl-methanone
CID 649451
1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-
CID 16598922
4-[6-(3,4-Dimethoxyphenyl)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 25121551
2-Amino-5-benzo[1,3]dioxol-5-ylmethyl-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxylic acid-(2-hydroxy-ethyl)-amide
CID 51035659
2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide
CID 51038171
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 57395100
N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66555957

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide (CID 134800747) is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide is Cn1ncc2c(C(=O)NCc3ccc4c(c3)OCO4)cc(-c3ccc(C(F)(F)F)cc3)nc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is MMYGITHESRVEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c1-30-21-17(11-28-30)16(9-18(29-21)14-3-5-15(6-4-14)23(24,25)26)22(31)27-10-13-2-7-19-20(8-13)33-12-32-19/h2-9,11H,10,12H2,1H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 134800747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).