tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine

C91H77F8N21O13 — CID 159403485

IUPACtris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine
SMILESCC(CC(=O)c1nc(-c2ccc(=O)n(C)c2)c(-c2ncco2)nc1N)c1c(F)cccc1F.CC(CC(=O)c1nc(-c2ccc(=O)n(C)c2)c(-c2ncco2)nc1N)c1c(F)cccc1F.CC(CC(=O)c1nc(-c2ccc(=O)n(C)c2)c(-c2ncco2)nc1N)c1c(F)cccc1F.CC(N)c1c(F)cccc1F.Cn1cc(-c2nc(C(=O)O)c(N)nc2-c2ncco2)ccc1=O
InChIInChI=1S/3C23H19F2N5O3.C14H11N5O4.C8H9F2N/c3*1-12(18-14(24)4-3-5-15(18)25)10-16(31)20-22(26)29-21(23-27-8-9-33-23)19(28-20)13-6-7-17(32)30(2)11-13;1-19-6-7(2-3-8(19)20)9-10(13-16-4-5-23-13)18-12(15)11(17-9)14(21)22;1-5(11)8-6(9)3-2-4-7(8)10/h3*3-9,11-12H,10H2,1-2H3,(H2,26,29);2-6H,1H3,(H2,15,18)(H,21,22);2-5H,11H2,1H3
InChIKeyLNQRHQPRSBIWKW-UHFFFAOYSA-N
MW1824.73 g/mol
LogP13.96
Rot. Bonds22

About tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine

tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine (PubChem CID 159403485) has the molecular formula C91H77F8N21O13 and a molecular weight of 1824.73 g/mol. Its IUPAC name is tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine.

Molecular Properties

Compound Nametris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine
PubChem CID159403485
Molecular FormulaC91H77F8N21O13
Molecular Weight1824.73 g/mol
Exact Mass1823.59
IUPAC Nametris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine
SMILESCC(CC(=O)c1nc(-c2ccc(=O)n(C)c2)c(-c2ncco2)nc1N)c1c(F)cccc1F.CC(CC(=O)c1nc(-c2ccc(=O)n(C)c2)c(-c2ncco2)nc1N)c1c(F)cccc1F.CC(CC(=O)c1nc(-c2ccc(=O)n(C)c2)c(-c2ncco2)nc1N)c1c(F)cccc1F.CC(N)c1c(F)cccc1F.Cn1cc(-c2nc(C(=O)O)c(N)nc2-c2ncco2)ccc1=O
InChIInChI=1S/3C23H19F2N5O3.C14H11N5O4.C8H9F2N/c3*1-12(18-14(24)4-3-5-15(18)25)10-16(31)20-22(26)29-21(23-27-8-9-33-23)19(28-20)13-6-7-17(32)30(2)11-13;1-19-6-7(2-3-8(19)20)9-10(13-16-4-5-23-13)18-12(15)11(17-9)14(21)22;1-5(11)8-6(9)3-2-4-7(8)10/h3*3-9,11-12H,10H2,1-2H3,(H2,26,29);2-6H,1H3,(H2,15,18)(H,21,22);2-5H,11H2,1H3
InChIKeyLNQRHQPRSBIWKW-UHFFFAOYSA-N
XLogP13.96
TPSA513.85 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001824.73
LogP ≤ 513.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Analyze tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine with MolForge

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Related Compounds

5-[5-amino-6-[3-(2-fluorophenyl)propanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one
CID 158406919
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid
CID 146386593
1-[3-amino-6-(2-methyl-4-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazin-2-yl]-3-(2,6-difluorophenyl)propan-1-one
CID 158041244
3-amino-N-[(2,6-difluorophenyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(triazol-2-yl)pyrazine-2-carboxamide
CID 146380235
3-amino-N-[(2,6-difluorophenyl)methyl]-6-(2-methyl-4-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide
CID 155209351
3-amino-N-[(2-dimethylphosphoryl-6-fluorophenyl)methyl]-6-imidazo[1,2-a]pyridin-6-yl-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide
CID 146386494
3-amino-N-[(2,6-difluorophenyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1H-pyrrol-2-yl)pyrazine-2-carboxamide
CID 155678730
3-amino-6-[3-(aminomethyl)imidazo[1,2-a]pyridin-6-yl]-N-[(3-fluoro-2-pyridinyl)methyl]-5-(1,3-oxazol-2-yl)pyrazine-2-carboxamide
CID 146386591
3-amino-6-(3-methylimidazo[1,2-a]pyridin-6-yl)-5-(1,3-oxazol-2-yl)-N-[2-(trifluoromethoxy)ethyl]pyrazine-2-carboxamide
CID 146380254
1-[3-amino-6-(3-methylimidazo[1,2-a]pyridin-6-yl)-5-(1,3-oxazol-2-yl)pyrazin-2-yl]-3-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]propan-1-one
CID 159246737
3-amino-6-(3-methylimidazo[1,2-a]pyridin-6-yl)-5-(1,3-oxazol-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazine-2-carboxamide
CID 146380293
5-[3-[3-amino-6-(3-methylimidazo[1,2-a]pyridin-6-yl)-5-(1,3-oxazol-2-yl)pyrazin-2-yl]-3-oxopropyl]-1-methylpyrrolidin-2-one
CID 157417948

Frequently Asked Questions

What is the IUPAC name of tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine?
The IUPAC name of tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine (CID 159403485) is tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine.
What is the SMILES notation for tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine?
The canonical SMILES for tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine is CC(CC(=O)c1nc(-c2ccc(=O)n(C)c2)c(-c2ncco2)nc1N)c1c(F)cccc1F.CC(CC(=O)c1nc(-c2ccc(=O)n(C)c2)c(-c2ncco2)nc1N)c1c(F)cccc1F.CC(CC(=O)c1nc(-c2ccc(=O)n(C)c2)c(-c2ncco2)nc1N)c1c(F)cccc1F.CC(N)c1c(F)cccc1F.Cn1cc(-c2nc(C(=O)O)c(N)nc2-c2ncco2)ccc1=O.
What is the InChIKey of tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine?
The InChIKey is LNQRHQPRSBIWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H19F2N5O3.C14H11N5O4.C8H9F2N/c3*1-12(18-14(24)4-3-5-15(18)25)10-16(31)20-22(26)29-21(23-27-8-9-33-23)19(28-20)13-6-7-17(32)30(2)11-13;1-19-6-7(2-3-8(19)20)9-10(13-16-4-5-23-13)18-12(15)11(17-9)14(21)22;1-5(11)8-6(9)3-2-4-7(8)10/h3*3-9,11-12H,10H2,1-2H3,(H2,26,29);2-6H,1H3,(H2,15,18)(H,21,22);2-5H,11H2,1H3.
What are the key properties of tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine?
tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine has a molecular weight of 1824.73 g/mol, XLogP of 13.96, 22 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-[5-amino-6-[3-(2,6-difluorophenyl)butanoyl]-3-(1,3-oxazol-2-yl)pyrazin-2-yl]-1-methylpyridin-2-one);3-amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-(1,3-oxazol-2-yl)pyrazine-2-carboxylic acid;1-(2,6-difluorophenyl)ethanamine is sourced from PubChem (CID 159403485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).