ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate

C37H44F3N7O7 — CID 165005618

IUPACethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1N.CCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H23F3N4O4.C15H21N3O3/c1-4-33-20(31)15-12-29-14(10-13(28-29)8-9-21(2,3)32)11-17(15)27-19(30)16-6-5-7-18(26-16)22(23,24)25;1-4-21-14(19)12-9-18-11(8-13(12)16)7-10(17-18)5-6-15(2,3)20/h5-7,10-12,32H,4,8-9H2,1-3H3,(H,27,30);7-9,20H,4-6,16H2,1-3H3
InChIKeyIXKKRJKTNQOCDI-UHFFFAOYSA-N
MW755.79 g/mol
LogP5.68
Rot. Bonds12

About ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate

ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate (PubChem CID 165005618) has the molecular formula C37H44F3N7O7 and a molecular weight of 755.79 g/mol. Its IUPAC name is ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate
PubChem CID165005618
Molecular FormulaC37H44F3N7O7
Molecular Weight755.79 g/mol
Exact Mass755.33
IUPAC Nameethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1N.CCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H23F3N4O4.C15H21N3O3/c1-4-33-20(31)15-12-29-14(10-13(28-29)8-9-21(2,3)32)11-17(15)27-19(30)16-6-5-7-18(26-16)22(23,24)25;1-4-21-14(19)12-9-18-11(8-13(12)16)7-10(17-18)5-6-15(2,3)20/h5-7,10-12,32H,4,8-9H2,1-3H3,(H,27,30);7-9,20H,4-6,16H2,1-3H3
InChIKeyIXKKRJKTNQOCDI-UHFFFAOYSA-N
XLogP5.68
TPSA195.67 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.79
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(methoxymethyl)phenyl) amino)nicotinamide
CID 138704091
(R)-4-((4-(1,3,4-oxadiazol-2-yl)phenyl)amino)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 138704133
(R)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)amino) nicotinamide
CID 138704435
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((5-(methoxymethyl)pyridin-3-yl)amino)nicotinamide
CID 138704535
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-((7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)amino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 138704701
(R)-methyl 5-((2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-((2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl) pyridin-4-yl)amino) nicotinate
CID 138703508
Ethyl 5-(2,6-difluorobenzamido)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71797788
Ethyl 5-(3-(trifluoromethyl)benzamido)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71797791
Ethyl 5-[2-(4-fluorophenyl)acetamido]pyrazolo[1,5-a]pyridine-3-carboxylate
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ethyl 5-(1-methyl-1H-1,2,3-triazole-4-carboxamido)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71797820
7-[4-(1-Hydroxy-1-trifluoromethyl-propyl)-[1,2,3]triazol-1-ylmethyl]-3-(6-methyl-pyridin-3-yl)-indolizine-2-carboxylic acid ethyl ester
CID 51040769

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate (CID 165005618) is ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate is CCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1N.CCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The InChIKey is IXKKRJKTNQOCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4.C15H21N3O3/c1-4-33-20(31)15-12-29-14(10-13(28-29)8-9-21(2,3)32)11-17(15)27-19(30)16-6-5-7-18(26-16)22(23,24)25;1-4-21-14(19)12-9-18-11(8-13(12)16)7-10(17-18)5-6-15(2,3)20/h5-7,10-12,32H,4,8-9H2,1-3H3,(H,27,30);7-9,20H,4-6,16H2,1-3H3.
What are the key properties of ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate has a molecular weight of 755.79 g/mol, XLogP of 5.68, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyridine-6-carboxylate;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 165005618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).