2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid

C27H22ClF3N6O3 — CID 154957125

IUPAC2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid
SMILESCc1ccn(-c2cc(Cl)ccc2C(Oc2nccn3c(-c4ccc(CC(N)C(=O)O)cc4)cnc23)C(F)(F)F)n1
InChIInChI=1S/C27H22ClF3N6O3/c1-15-8-10-37(35-15)21-13-18(28)6-7-19(21)23(27(29,30)31)40-25-24-34-14-22(36(24)11-9-33-25)17-4-2-16(3-5-17)12-20(32)26(38)39/h2-11,13-14,20,23H,12,32H2,1H3,(H,38,39)
InChIKeyIIBQYLYEKYJDLS-UHFFFAOYSA-N
MW570.96 g/mol
LogP5.18
Rot. Bonds8

About 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid

2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid (PubChem CID 154957125) has the molecular formula C27H22ClF3N6O3 and a molecular weight of 570.96 g/mol. Its IUPAC name is 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid
PubChem CID154957125
Molecular FormulaC27H22ClF3N6O3
Molecular Weight570.96 g/mol
Exact Mass570.14
IUPAC Name2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid
SMILESCc1ccn(-c2cc(Cl)ccc2C(Oc2nccn3c(-c4ccc(CC(N)C(=O)O)cc4)cnc23)C(F)(F)F)n1
InChIInChI=1S/C27H22ClF3N6O3/c1-15-8-10-37(35-15)21-13-18(28)6-7-19(21)23(27(29,30)31)40-25-24-34-14-22(36(24)11-9-33-25)17-4-2-16(3-5-17)12-20(32)26(38)39/h2-11,13-14,20,23H,12,32H2,1H3,(H,38,39)
InChIKeyIIBQYLYEKYJDLS-UHFFFAOYSA-N
XLogP5.18
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.96
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid (CID 154957125) is 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid is Cc1ccn(-c2cc(Cl)ccc2C(Oc2nccn3c(-c4ccc(CC(N)C(=O)O)cc4)cnc23)C(F)(F)F)n1.
What is the InChIKey of 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid?
The InChIKey is IIBQYLYEKYJDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O3/c1-15-8-10-37(35-15)21-13-18(28)6-7-19(21)23(27(29,30)31)40-25-24-34-14-22(36(24)11-9-33-25)17-4-2-16(3-5-17)12-20(32)26(38)39/h2-11,13-14,20,23H,12,32H2,1H3,(H,38,39).
What are the key properties of 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid?
2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid has a molecular weight of 570.96 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[8-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]imidazo[1,2-a]pyrazin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 154957125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).