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

C24H29F3N4O4 — CID 155702348

IUPACethane;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCC.CCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H23F3N4O4.C2H6/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;1-2/h5-7,10-12,32H,4,8-9H2,1-3H3,(H,27,30);1-2H3
InChIKeyPQYPNWFCGQPJGM-UHFFFAOYSA-N
MW494.51 g/mol
LogP4.91
Rot. Bonds7

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

ethane;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate (PubChem CID 155702348) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is ethane;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate
PubChem CID155702348
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Nameethane;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCC.CCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H23F3N4O4.C2H6/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;1-2/h5-7,10-12,32H,4,8-9H2,1-3H3,(H,27,30);1-2H3
InChIKeyPQYPNWFCGQPJGM-UHFFFAOYSA-N
XLogP4.91
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;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

Methyl 6-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate
CID 24792048
US10889564, Example 9
CID 24794002
US10308634, Example 3
CID 121364974
US10435396, Example 55
CID 137377404
(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)-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
(1R,3S)-3-((2-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-5-(((R)-2-fluoro-3-hydroxy-3-methylbutyl) carbamoyl)pyridin-4-yl)amino)cyclohexyl methylcarbamate
CID 138704757
((1R,3r)-3-((2-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-5-(((R)-2-fluoro-3-hydroxy-3-methylbutyl) carbamoyl)pyridin-4-yl)amino)cyclobutyl) methyl (2,2-difluoro-ethyl)carbamate
CID 139316158
6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-(((1S,3R)-3-methoxycyclohexyl)amino) nicotinamide
CID 139316396
Ethyl 3-[(pyrazolo[1,5-a]pyridin-2-ylcarbonyl)amino]benzoate
CID 16024845

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of ethane;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate (CID 155702348) is ethane;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 ethane;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for ethane;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate is CC.CCOC(=O)c1cn2nc(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of ethane;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The InChIKey is PQYPNWFCGQPJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4.C2H6/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;1-2/h5-7,10-12,32H,4,8-9H2,1-3H3,(H,27,30);1-2H3.
What are the key properties of ethane;ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate?
ethane;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 494.51 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 155702348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).