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

C24H21F3N6O3 — CID 25026498

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OC(c2ccccc2-n2cccn2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C24H21F3N6O3/c25-24(26,27)21(16-4-1-2-5-19(16)33-11-3-10-30-33)36-20-13-18(31-23(29)32-20)15-8-6-14(7-9-15)12-17(28)22(34)35/h1-11,13,17,21H,12,28H2,(H,34,35)(H2,29,31,32)/t17-,21?/m0/s1
InChIKeyUXUYJLWTSZIBBG-PBVYKCSPSA-N
MW498.47 g/mol
LogP3.55
Rot. Bonds8

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

(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 25026498) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID25026498
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OC(c2ccccc2-n2cccn2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C24H21F3N6O3/c25-24(26,27)21(16-4-1-2-5-19(16)33-11-3-10-30-33)36-20-13-18(31-23(29)32-20)15-8-6-14(7-9-15)12-17(28)22(34)35/h1-11,13,17,21H,12,28H2,(H,34,35)(H2,29,31,32)/t17-,21?/m0/s1
InChIKeyUXUYJLWTSZIBBG-PBVYKCSPSA-N
XLogP3.55
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 25026498) is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(OC(c2ccccc2-n2cccn2)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-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is UXUYJLWTSZIBBG-PBVYKCSPSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c25-24(26,27)21(16-4-1-2-5-19(16)33-11-3-10-30-33)36-20-13-18(31-23(29)32-20)15-8-6-14(7-9-15)12-17(28)22(34)35/h1-11,13,17,21H,12,28H2,(H,34,35)(H2,29,31,32)/t17-,21?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 498.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 25026498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).