(3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide

C52H58F8N10O3 — CID 143214017

IUPAC(3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNCc1ccc(F)c(F)c1.N[C@@H](CC(=O)N1CCn2cc(-c3ccccc3)nc2C1)CC1=CC=C(F)C(F)=CC1.N[C@@H](CC(=O)N1CCn2cc(C(F)(F)F)nc2C1)Cc1ccccc1F
InChIInChI=1S/C23H24F2N4O.C17H18F4N4O.C12H16F2N2O/c24-19-8-6-16(7-9-20(19)25)12-18(26)13-23(30)29-11-10-28-14-21(27-22(28)15-29)17-4-2-1-3-5-17;18-13-4-2-1-3-11(13)7-12(22)8-16(26)25-6-5-24-9-14(17(19,20)21)23-15(24)10-25;1-3-16(2)12(17)8-15-7-9-4-5-10(13)11(14)6-9/h1-6,8-9,14,18H,7,10-13,15,26H2;1-4,9,12H,5-8,10,22H2;4-6,15H,3,7-8H2,1-2H3/t18-;12-;/m11./s1
InChIKeyVCDUSVDDKLCMBK-CYWVVCGSSA-N
MW1023.09 g/mol
LogP7.91
Rot. Bonds14

About (3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide

(3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide (PubChem CID 143214017) has the molecular formula C52H58F8N10O3 and a molecular weight of 1023.09 g/mol. Its IUPAC name is (3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name(3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide
PubChem CID143214017
Molecular FormulaC52H58F8N10O3
Molecular Weight1023.09 g/mol
Exact Mass1022.46
IUPAC Name(3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNCc1ccc(F)c(F)c1.N[C@@H](CC(=O)N1CCn2cc(-c3ccccc3)nc2C1)CC1=CC=C(F)C(F)=CC1.N[C@@H](CC(=O)N1CCn2cc(C(F)(F)F)nc2C1)Cc1ccccc1F
InChIInChI=1S/C23H24F2N4O.C17H18F4N4O.C12H16F2N2O/c24-19-8-6-16(7-9-20(19)25)12-18(26)13-23(30)29-11-10-28-14-21(27-22(28)15-29)17-4-2-1-3-5-17;18-13-4-2-1-3-11(13)7-12(22)8-16(26)25-6-5-24-9-14(17(19,20)21)23-15(24)10-25;1-3-16(2)12(17)8-15-7-9-4-5-10(13)11(14)6-9/h1-6,8-9,14,18H,7,10-13,15,26H2;1-4,9,12H,5-8,10,22H2;4-6,15H,3,7-8H2,1-2H3/t18-;12-;/m11./s1
InChIKeyVCDUSVDDKLCMBK-CYWVVCGSSA-N
XLogP7.91
TPSA160.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.09
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide with MolForge

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Related Compounds

1-(azetidin-1-yl)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethanone
CID 44431993
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
(2S)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylpropanamide
CID 44431995
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 54587752
(2R)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone
CID 67146944
US10513523, Example 12
CID 122656023
US10513523, Example 32
CID 122656068
2-(4-fluorophenyl)-2-(4-(3-fluorophenyl)-4-{2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}piperidin-1-yl)-N-methylacetamide
CID 10326415
N-butyl-2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-[(1S)-2-methylbenzimidazol-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-1-piperidyl]acetamide
CID 44573343
(2R,2'R)-3,3'-disulfanediylbis(2-amino-1-((S)-8-(cyclohexylmethyl)-2-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)propan-1-one)
CID 11593027
(3R)-3-amino-4-(3,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 10238900
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrimidin-4-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
CID 50992643

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide?
The IUPAC name of (3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide (CID 143214017) is (3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide.
What is the SMILES notation for (3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide?
The canonical SMILES for (3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide is CCN(C)C(=O)CNCc1ccc(F)c(F)c1.N[C@@H](CC(=O)N1CCn2cc(-c3ccccc3)nc2C1)CC1=CC=C(F)C(F)=CC1.N[C@@H](CC(=O)N1CCn2cc(C(F)(F)F)nc2C1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide?
The InChIKey is VCDUSVDDKLCMBK-CYWVVCGSSA-N. The full InChI is InChI=1S/C23H24F2N4O.C17H18F4N4O.C12H16F2N2O/c24-19-8-6-16(7-9-20(19)25)12-18(26)13-23(30)29-11-10-28-14-21(27-22(28)15-29)17-4-2-1-3-5-17;18-13-4-2-1-3-11(13)7-12(22)8-16(26)25-6-5-24-9-14(17(19,20)21)23-15(24)10-25;1-3-16(2)12(17)8-15-7-9-4-5-10(13)11(14)6-9/h1-6,8-9,14,18H,7,10-13,15,26H2;1-4,9,12H,5-8,10,22H2;4-6,15H,3,7-8H2,1-2H3/t18-;12-;/m11./s1.
What are the key properties of (3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide?
(3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide has a molecular weight of 1023.09 g/mol, XLogP of 7.91, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(4,5-difluorocyclohepta-1,3,5-trien-1-yl)-1-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;2-[(3,4-difluorophenyl)methylamino]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 143214017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).