(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride

C16H20Cl2F2N4O — CID 131724362

IUPAC(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H](CC(=O)N1CCn2ccnc2C1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N4O.2ClH/c17-13-2-1-11(8-14(13)18)7-12(19)9-16(23)22-6-5-21-4-3-20-15(21)10-22;;/h1-4,8,12H,5-7,9-10,19H2;2*1H/t12-;;/m1../s1
InChIKeyCNXDKOKPZCCFHJ-CURYUGHLSA-N
MW393.27 g/mol
LogP2.31
Rot. Bonds4

About (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride

(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride (PubChem CID 131724362) has the molecular formula C16H20Cl2F2N4O and a molecular weight of 393.27 g/mol. Its IUPAC name is (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride
PubChem CID131724362
Molecular FormulaC16H20Cl2F2N4O
Molecular Weight393.27 g/mol
Exact Mass392.10
IUPAC Name(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H](CC(=O)N1CCn2ccnc2C1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N4O.2ClH/c17-13-2-1-11(8-14(13)18)7-12(19)9-16(23)22-6-5-21-4-3-20-15(21)10-22;;/h1-4,8,12H,5-7,9-10,19H2;2*1H/t12-;;/m1../s1
InChIKeyCNXDKOKPZCCFHJ-CURYUGHLSA-N
XLogP2.31
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
CID 53327840
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
CID 54581935
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide
CID 54585748
2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
CID 24790314
N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide
CID 24790564
(3R)-1-(8-((1H-imidazol-1-yl)methyl)-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44444386
(3R)-3-amino-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571854
(R)-3-amino-1-((S)-2-((pyrimidin-2-ylamino)methyl)pyrrolidin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45267531
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pentanamide
CID 54581934
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pentanamide
CID 54582829
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide
CID 54582858

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride?
The IUPAC name of (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride (CID 131724362) is (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride?
The canonical SMILES for (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride is Cl.Cl.N[C@@H](CC(=O)N1CCn2ccnc2C1)Cc1ccc(F)c(F)c1.
What is the InChIKey of (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride?
The InChIKey is CNXDKOKPZCCFHJ-CURYUGHLSA-N. The full InChI is InChI=1S/C16H18F2N4O.2ClH/c17-13-2-1-11(8-14(13)18)7-12(19)9-16(23)22-6-5-21-4-3-20-15(21)10-22;;/h1-4,8,12H,5-7,9-10,19H2;2*1H/t12-;;/m1../s1.
What are the key properties of (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride?
(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride has a molecular weight of 393.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 131724362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).