(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid

C24H20F3N5O3 — CID 25026894

IUPAC(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(OC(c3ccccc3-n3cccn3)C(F)(F)F)cn2)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)35-21-14-29-19(13-30-21)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
InChIKeyZWKDYQKHWVEGTA-HXBUSHRASA-N
MW483.45 g/mol
LogP3.97
Rot. Bonds8

About (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 25026894) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid
PubChem CID25026894
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC Name(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(OC(c3ccccc3-n3cccn3)C(F)(F)F)cn2)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)35-21-14-29-19(13-30-21)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
InChIKeyZWKDYQKHWVEGTA-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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Related Compounds

CID 24894761
CID 24894761
CID 57391685
CID 57391685
CID 23633900
CID 23633900
CID 25024905
CID 25024905
CID 25025100
CID 25025100
CID 25025102
CID 25025102
CID 25026498
CID 25026498
CID 25174542
CID 25174542
CID 25175642
CID 25175642
CID 44610805
CID 44610805
CID 44610807
CID 44610807
CID 44610919
CID 44610919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid (CID 25026894) is (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2cnc(OC(c3ccccc3-n3cccn3)C(F)(F)F)cn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is ZWKDYQKHWVEGTA-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)35-21-14-29-19(13-30-21)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-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-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-[5-[2,2,2-trifluoro-1-(2-pyrazol-1-ylphenyl)ethoxy]pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 25026894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).