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

C24H20F3N5O3 — CID 25024905

IUPAC(2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cc(OC(c3ccccc3-n3cccn3)C(F)(F)F)ncn2)cc1)C(=O)O
InChIInChI=1S/C24H20F3N5O3/c25-24(26,27)22(17-4-1-2-5-20(17)32-11-3-10-31-32)35-21-13-19(29-14-30-21)16-8-6-15(7-9-16)12-18(28)23(33)34/h1-11,13-14,18,22H,12,28H2,(H,33,34)/t18-,22?/m0/s1
InChIKeyZYLRTJCRPXAGEP-HXBUSHRASA-N
MW483.45 g/mol
LogP3.97
Rot. Bonds8

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

(2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 25024905) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[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-[6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID25024905
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC Name(2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cc(OC(c3ccccc3-n3cccn3)C(F)(F)F)ncn2)cc1)C(=O)O
InChIInChI=1S/C24H20F3N5O3/c25-24(26,27)22(17-4-1-2-5-20(17)32-11-3-10-31-32)35-21-13-19(29-14-30-21)16-8-6-15(7-9-16)12-18(28)23(33)34/h1-11,13-14,18,22H,12,28H2,(H,33,34)/t18-,22?/m0/s1
InChIKeyZYLRTJCRPXAGEP-HXBUSHRASA-N
XLogP3.97
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[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-[6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 25024905) is (2S)-2-amino-3-[4-[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-[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-[6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2cc(OC(c3ccccc3-n3cccn3)C(F)(F)F)ncn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is ZYLRTJCRPXAGEP-HXBUSHRASA-N. The full InChI is InChI=1S/C24H20F3N5O3/c25-24(26,27)22(17-4-1-2-5-20(17)32-11-3-10-31-32)35-21-13-19(29-14-30-21)16-8-6-15(7-9-16)12-18(28)23(33)34/h1-11,13-14,18,22H,12,28H2,(H,33,34)/t18-,22?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 483.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[6-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 25024905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).