(2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C28H22F3N5O3 — CID 25174873

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESN#Cc1cccc(-c2ccccc2C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1
InChIInChI=1S/C28H22F3N5O3/c29-28(30,31)25(21-7-2-1-6-20(21)19-5-3-4-17(12-19)15-32)39-24-14-23(35-27(34)36-24)18-10-8-16(9-11-18)13-22(33)26(37)38/h1-12,14,22,25H,13,33H2,(H,37,38)(H2,34,35,36)/t22-,25?/m0/s1
InChIKeyHJKOFWHWDQNDOG-XADRRFQNSA-N
MW533.51 g/mol
LogP4.90
Rot. Bonds8

About (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 25174873) has the molecular formula C28H22F3N5O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID25174873
Molecular FormulaC28H22F3N5O3
Molecular Weight533.51 g/mol
Exact Mass533.17
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESN#Cc1cccc(-c2ccccc2C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1
InChIInChI=1S/C28H22F3N5O3/c29-28(30,31)25(21-7-2-1-6-20(21)19-5-3-4-17(12-19)15-32)39-24-14-23(35-27(34)36-24)18-10-8-16(9-11-18)13-22(33)26(37)38/h1-12,14,22,25H,13,33H2,(H,37,38)(H2,34,35,36)/t22-,25?/m0/s1
InChIKeyHJKOFWHWDQNDOG-XADRRFQNSA-N
XLogP4.90
TPSA148.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 54.90
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-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 25174873) is (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is N#Cc1cccc(-c2ccccc2C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is HJKOFWHWDQNDOG-XADRRFQNSA-N. The full InChI is InChI=1S/C28H22F3N5O3/c29-28(30,31)25(21-7-2-1-6-20(21)19-5-3-4-17(12-19)15-32)39-24-14-23(35-27(34)36-24)18-10-8-16(9-11-18)13-22(33)26(37)38/h1-12,14,22,25H,13,33H2,(H,37,38)(H2,34,35,36)/t22-,25?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 533.51 g/mol, XLogP of 4.90, 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-[1-[2-(3-cyanophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 25174873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).