3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid

C25H24F2N6O4 — CID 154943038

IUPAC3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC(CN)C(=O)O
InChIInChI=1S/C25H24F2N6O4/c1-3-13-10-14(4-5-15(13)24(34)32-17(11-28)25(35)36)31-22-23-30-12-18(33(23)9-8-29-22)16-6-7-19(37-2)21(27)20(16)26/h4-10,12,17H,3,11,28H2,1-2H3,(H,29,31)(H,32,34)(H,35,36)
InChIKeyMEJVHNCADMHWEN-UHFFFAOYSA-N
MW510.50 g/mol
LogP3.13
Rot. Bonds9

About 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid

3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid (PubChem CID 154943038) has the molecular formula C25H24F2N6O4 and a molecular weight of 510.50 g/mol. Its IUPAC name is 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid
PubChem CID154943038
Molecular FormulaC25H24F2N6O4
Molecular Weight510.50 g/mol
Exact Mass510.18
IUPAC Name3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC(CN)C(=O)O
InChIInChI=1S/C25H24F2N6O4/c1-3-13-10-14(4-5-15(13)24(34)32-17(11-28)25(35)36)31-22-23-30-12-18(33(23)9-8-29-22)16-6-7-19(37-2)21(27)20(16)26/h4-10,12,17H,3,11,28H2,1-2H3,(H,29,31)(H,32,34)(H,35,36)
InChIKeyMEJVHNCADMHWEN-UHFFFAOYSA-N
XLogP3.13
TPSA143.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid with MolForge

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;hydrochloride
CID 166593330
N-(1-aminopropan-2-yl)-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 168735220
N-(2-aminocyclopropyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 166586233
4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide
CID 166593421
N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 150483916
N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 151998237
4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-(4-oxobutyl)benzamide
CID 154951394
N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 175843668
N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 175841221
N-(2-aminoethyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
CID 167318488
4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride
CID 166579773
2-[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-yl]-2-methylpropanoic acid
CID 154943191

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid?
The IUPAC name of 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid (CID 154943038) is 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid?
The canonical SMILES for 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC(CN)C(=O)O.
What is the InChIKey of 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid?
The InChIKey is MEJVHNCADMHWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O4/c1-3-13-10-14(4-5-15(13)24(34)32-17(11-28)25(35)36)31-22-23-30-12-18(33(23)9-8-29-22)16-6-7-19(37-2)21(27)20(16)26/h4-10,12,17H,3,11,28H2,1-2H3,(H,29,31)(H,32,34)(H,35,36).
What are the key properties of 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid?
3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid has a molecular weight of 510.50 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 154943038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).