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

C25H20F6N6O3 — CID 24894761

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OC(c2ccccc2-n2ccc(C(F)(F)F)n2)C(F)(F)F)cc(-c2ccc(C[C@H](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-BJQOMGFOSA-N
MW566.46 g/mol
LogP4.57
Rot. Bonds8

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

(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 24894761) has the molecular formula C25H20F6N6O3 and a molecular weight of 566.46 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-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-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID24894761
Molecular FormulaC25H20F6N6O3
Molecular Weight566.46 g/mol
Exact Mass566.15
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OC(c2ccccc2-n2ccc(C(F)(F)F)n2)C(F)(F)F)cc(-c2ccc(C[C@H](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-BJQOMGFOSA-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

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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-[3-(trifluoromethyl)pyrazol-1-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-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 24894761) is (2S)-2-amino-3-[4-[2-amino-6-[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 (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-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-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(OC(c2ccccc2-n2ccc(C(F)(F)F)n2)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-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is ISRMFGJXBMZSMJ-BJQOMGFOSA-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 (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[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 (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).