(2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid

C24H24F3N5O2 — CID 23633462

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc(N2CCC(c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C24H24F3N5O2/c25-24(26,27)18-4-2-1-3-17(18)16-9-10-32(13-16)21-12-20(30-23(29)31-21)15-7-5-14(6-8-15)11-19(28)22(33)34/h1-8,12,16,19H,9-11,13,28H2,(H,33,34)(H2,29,30,31)/t16?,19-/m0/s1
InChIKeyVCJYSJRLSUJXBD-CVMIBEPCSA-N
MW471.48 g/mol
LogP3.69
Rot. Bonds6

About (2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 23633462) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID23633462
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc(N2CCC(c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C24H24F3N5O2/c25-24(26,27)18-4-2-1-3-17(18)16-9-10-32(13-16)21-12-20(30-23(29)31-21)15-7-5-14(6-8-15)11-19(28)22(33)34/h1-8,12,16,19H,9-11,13,28H2,(H,33,34)(H2,29,30,31)/t16?,19-/m0/s1
InChIKeyVCJYSJRLSUJXBD-CVMIBEPCSA-N
XLogP3.69
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid (CID 23633462) is (2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc(N2CCC(c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is VCJYSJRLSUJXBD-CVMIBEPCSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c25-24(26,27)18-4-2-1-3-17(18)16-9-10-32(13-16)21-12-20(30-23(29)31-21)15-7-5-14(6-8-15)11-19(28)22(33)34/h1-8,12,16,19H,9-11,13,28H2,(H,33,34)(H2,29,30,31)/t16?,19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 471.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 23633462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).