1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea

C31H33F3N8O3 — CID 123218694

IUPAC1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea
SMILESCCNC(=O)Nc1nccn2c(C3CCC4CCCC(=O)N4C3)nc(-c3ccc(C(O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C31H33F3N8O3/c1-2-35-30(45)40-27-26-25(18-6-8-19(9-7-18)29(44)38-23-16-21(12-13-36-23)31(32,33)34)39-28(41(26)15-14-37-27)20-10-11-22-4-3-5-24(43)42(22)17-20/h6-9,12-16,20,22,29,44H,2-5,10-11,17H2,1H3,(H,36,38)(H2,35,37,40,45)
InChIKeyFUNUZRUEGOZXGG-UHFFFAOYSA-N
MW622.65 g/mol
LogP5.31
Rot. Bonds7

About 1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea

1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea (PubChem CID 123218694) has the molecular formula C31H33F3N8O3 and a molecular weight of 622.65 g/mol. Its IUPAC name is 1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea
PubChem CID123218694
Molecular FormulaC31H33F3N8O3
Molecular Weight622.65 g/mol
Exact Mass622.26
IUPAC Name1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea
SMILESCCNC(=O)Nc1nccn2c(C3CCC4CCCC(=O)N4C3)nc(-c3ccc(C(O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C31H33F3N8O3/c1-2-35-30(45)40-27-26-25(18-6-8-19(9-7-18)29(44)38-23-16-21(12-13-36-23)31(32,33)34)39-28(41(26)15-14-37-27)20-10-11-22-4-3-5-24(43)42(22)17-20/h6-9,12-16,20,22,29,44H,2-5,10-11,17H2,1H3,(H,36,38)(H2,35,37,40,45)
InChIKeyFUNUZRUEGOZXGG-UHFFFAOYSA-N
XLogP5.31
TPSA136.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea with MolForge

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Related Compounds

4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106246
4-[3-[(7R,9aS)-2-(2-hydroxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106863
4-[3-[(7R,9aS)-2-benzoyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77107458
4-[3-[(7R,9aS)-2-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 162656476
4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902941
4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902184
2-((7R,9aS)-7-(8-amino-1-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)-4-oxohexahydro-1H-pyrido[1,2-a]pyrazin-2(6H)-yl)-2-methylpropanoic acid
CID 76902378
4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902567
4-(8-amino-3-((7R,9aS)-4-oxooctahydro-1H-pyrido[1,2-a]pyrazin-7-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902755
4-[3-[(7R,9aS)-2-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76903129
4-[8-amino-3-[(7S,9aS)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76903326
4-[3-[(7R,9aS)-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)pyridin-2-yl]benzamide
CID 77106652

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea?
The IUPAC name of 1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea (CID 123218694) is 1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea.
What is the SMILES notation for 1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea?
The canonical SMILES for 1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea is CCNC(=O)Nc1nccn2c(C3CCC4CCCC(=O)N4C3)nc(-c3ccc(C(O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea?
The InChIKey is FUNUZRUEGOZXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O3/c1-2-35-30(45)40-27-26-25(18-6-8-19(9-7-18)29(44)38-23-16-21(12-13-36-23)31(32,33)34)39-28(41(26)15-14-37-27)20-10-11-22-4-3-5-24(43)42(22)17-20/h6-9,12-16,20,22,29,44H,2-5,10-11,17H2,1H3,(H,36,38)(H2,35,37,40,45).
What are the key properties of 1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea?
1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea has a molecular weight of 622.65 g/mol, XLogP of 5.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-3-(6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl)imidazo[1,5-a]pyrazin-8-yl]urea is sourced from PubChem (CID 123218694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).