2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C25H20F6N6O3 — CID 44610805

IUPAC2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(O[C@@H](c2ccccc2-n2ccc(C(F)(F)F)n2)C(F)(F)F)cc(-c2ccc(CC(N)C(=O)O)cc2)n1
InChIInChI=1S/C25H20F6N6O3/c26-24(27,28)19-9-10-37(36-19)18-4-2-1-3-15(18)21(25(29,30)31)40-20-12-17(34-23(33)35-20)14-7-5-13(6-8-14)11-16(32)22(38)39/h1-10,12,16,21H,11,32H2,(H,38,39)(H2,33,34,35)/t16?,21-/m0/s1
InChIKeyISRMFGJXBMZSMJ-MRNPHLECSA-N
MW566.46 g/mol
LogP4.57
Rot. Bonds8

About 2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 44610805) has the molecular formula C25H20F6N6O3 and a molecular weight of 566.46 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID44610805
Molecular FormulaC25H20F6N6O3
Molecular Weight566.46 g/mol
Exact Mass566.15
IUPAC Name2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(O[C@@H](c2ccccc2-n2ccc(C(F)(F)F)n2)C(F)(F)F)cc(-c2ccc(CC(N)C(=O)O)cc2)n1
InChIInChI=1S/C25H20F6N6O3/c26-24(27,28)19-9-10-37(36-19)18-4-2-1-3-15(18)21(25(29,30)31)40-20-12-17(34-23(33)35-20)14-7-5-13(6-8-14)11-16(32)22(38)39/h1-10,12,16,21H,11,32H2,(H,38,39)(H2,33,34,35)/t16?,21-/m0/s1
InChIKeyISRMFGJXBMZSMJ-MRNPHLECSA-N
XLogP4.57
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 44610805) is 2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(O[C@@H](c2ccccc2-n2ccc(C(F)(F)F)n2)C(F)(F)F)cc(-c2ccc(CC(N)C(=O)O)cc2)n1.
What is the InChIKey of 2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is ISRMFGJXBMZSMJ-MRNPHLECSA-N. The full InChI is InChI=1S/C25H20F6N6O3/c26-24(27,28)19-9-10-37(36-19)18-4-2-1-3-15(18)21(25(29,30)31)40-20-12-17(34-23(33)35-20)14-7-5-13(6-8-14)11-16(32)22(38)39/h1-10,12,16,21H,11,32H2,(H,38,39)(H2,33,34,35)/t16?,21-/m0/s1.
What are the key properties of 2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 566.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 44610805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).