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

C25H21F3N4O4 — CID 24894990

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OC(c2ccccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)22(17-5-2-1-4-16(17)20-6-3-11-35-20)36-21-13-19(31-24(30)32-21)15-9-7-14(8-10-15)12-18(29)23(33)34/h1-11,13,18,22H,12,29H2,(H,33,34)(H2,30,31,32)/t18-,22?/m0/s1
InChIKeyFSCFHAGDJFDLFG-HXBUSHRASA-N
MW498.46 g/mol
LogP4.62
Rot. Bonds8

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

(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 24894990) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID24894990
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OC(c2ccccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)22(17-5-2-1-4-16(17)20-6-3-11-35-20)36-21-13-19(31-24(30)32-21)15-9-7-14(8-10-15)12-18(29)23(33)34/h1-11,13,18,22H,12,29H2,(H,33,34)(H2,30,31,32)/t18-,22?/m0/s1
InChIKeyFSCFHAGDJFDLFG-HXBUSHRASA-N
XLogP4.62
TPSA137.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 24894990) is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(OC(c2ccccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is FSCFHAGDJFDLFG-HXBUSHRASA-N. The full InChI is InChI=1S/C25H21F3N4O4/c26-25(27,28)22(17-5-2-1-4-16(17)20-6-3-11-35-20)36-21-13-19(31-24(30)32-21)15-9-7-14(8-10-15)12-18(29)23(33)34/h1-11,13,18,22H,12,29H2,(H,33,34)(H2,30,31,32)/t18-,22?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 498.46 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(furan-2-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).