4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C25H25F3N8O3 — CID 164518839

IUPAC4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(CN1CCOCC1)n1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)n[nH]c(=O)c21
InChIInChI=1S/C25H25F3N8O3/c1-14(13-35-8-10-39-11-9-35)36-21-19(22(29)32-33-24(21)38)20(34-36)15-2-4-16(5-3-15)23(37)31-18-12-17(6-7-30-18)25(26,27)28/h2-7,12,14H,8-11,13H2,1H3,(H2,29,32)(H,33,38)(H,30,31,37)
InChIKeyARJOZYBJYJJADA-UHFFFAOYSA-N
MW542.52 g/mol
LogP2.93
Rot. Bonds6

About 4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 164518839) has the molecular formula C25H25F3N8O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is 4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID164518839
Molecular FormulaC25H25F3N8O3
Molecular Weight542.52 g/mol
Exact Mass542.20
IUPAC Name4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(CN1CCOCC1)n1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)n[nH]c(=O)c21
InChIInChI=1S/C25H25F3N8O3/c1-14(13-35-8-10-39-11-9-35)36-21-19(22(29)32-33-24(21)38)20(34-36)15-2-4-16(5-3-15)23(37)31-18-12-17(6-7-30-18)25(26,27)28/h2-7,12,14H,8-11,13H2,1H3,(H2,29,32)(H,33,38)(H,30,31,37)
InChIKeyARJOZYBJYJJADA-UHFFFAOYSA-N
XLogP2.93
TPSA144.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223114
4-[8-amino-3-[(2R)-4-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311530
4-[(2E,4S,11R)-18-amino-4-hydroxy-11-methyl-9-oxo-10,14,15,19-tetrazatricyclo[12.6.1.017,21]henicosa-1(20),2,15,17(21),18-pentaen-16-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 168935205
4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 146530196
4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89395270
4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 168935095
4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90304200
4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121456415
4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 150649638
4-[3-[(7S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 77106653
3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1-propan-2-ylcyclopentane-1-carboxylic acid
CID 121455539
4-[4-amino-1-[1-(2-fluoro-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222862

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 164518839) is 4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(CN1CCOCC1)n1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)n[nH]c(=O)c21.
What is the InChIKey of 4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ARJOZYBJYJJADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O3/c1-14(13-35-8-10-39-11-9-35)36-21-19(22(29)32-33-24(21)38)20(34-36)15-2-4-16(5-3-15)23(37)31-18-12-17(6-7-30-18)25(26,27)28/h2-7,12,14H,8-11,13H2,1H3,(H2,29,32)(H,33,38)(H,30,31,37).
What are the key properties of 4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 542.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 164518839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).