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

C30H25F3N6O3 — CID 25025100

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-phenylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OC(c2ccccc2-n2ccc(-c3ccccc3)n2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C30H25F3N6O3/c31-30(32,33)27(21-8-4-5-9-25(21)39-15-14-23(38-39)19-6-2-1-3-7-19)42-26-17-24(36-29(35)37-26)20-12-10-18(11-13-20)16-22(34)28(40)41/h1-15,17,22,27H,16,34H2,(H,40,41)(H2,35,36,37)/t22-,27?/m0/s1
InChIKeyLFSLWHRGFNHFMB-YMQLSTQVSA-N
MW574.56 g/mol
LogP5.22
Rot. Bonds9

About (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-phenylpyrazol-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-phenylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 25025100) has the molecular formula C30H25F3N6O3 and a molecular weight of 574.56 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-phenylpyrazol-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-phenylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID25025100
Molecular FormulaC30H25F3N6O3
Molecular Weight574.56 g/mol
Exact Mass574.19
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-phenylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OC(c2ccccc2-n2ccc(-c3ccccc3)n2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C30H25F3N6O3/c31-30(32,33)27(21-8-4-5-9-25(21)39-15-14-23(38-39)19-6-2-1-3-7-19)42-26-17-24(36-29(35)37-26)20-12-10-18(11-13-20)16-22(34)28(40)41/h1-15,17,22,27H,16,34H2,(H,40,41)(H2,35,36,37)/t22-,27?/m0/s1
InChIKeyLFSLWHRGFNHFMB-YMQLSTQVSA-N
XLogP5.22
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-phenylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid with MolForge

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Related Compounds

Telotristat Ethyl
CID 25181577
Telotristat
CID 25025298
LX-1031
CID 23633604
Telotristat Etiprate
CID 25253377
LP533401
CID 44560455
(2S)-2-Amino-3-(4-(2-amino-6-(2,2,2-trifluoro-1-(3'-methylbiphenyl-2-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoic acid
CID 23633257
(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
CID 117942565
CID 117942565
(3S)-8-[2-amino-6-[(1R)-1-[4-(3,4-dimethylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117947646
(S)-ethyl 8-(2-amino-6-((R)-1-(3',4'-dimethyl-3-(3-methyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-4-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 117947814
CID 117951917
CID 117951917
CID 117952130
CID 117952130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-phenylpyrazol-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-phenylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 25025100) is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-phenylpyrazol-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-phenylpyrazol-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-phenylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(OC(c2ccccc2-n2ccc(-c3ccccc3)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-phenylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is LFSLWHRGFNHFMB-YMQLSTQVSA-N. The full InChI is InChI=1S/C30H25F3N6O3/c31-30(32,33)27(21-8-4-5-9-25(21)39-15-14-23(38-39)19-6-2-1-3-7-19)42-26-17-24(36-29(35)37-26)20-12-10-18(11-13-20)16-22(34)28(40)41/h1-15,17,22,27H,16,34H2,(H,40,41)(H2,35,36,37)/t22-,27?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-phenylpyrazol-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-phenylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 574.56 g/mol, XLogP of 5.22, 9 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-phenylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 25025100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).