(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid

C23H17F3N8O2 — CID 135256110

IUPAC(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESC[C@H](Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(F)(F)F)n3)nn2)n1)C(=O)O
InChIInChI=1S/C23H17F3N8O2/c1-13(21(35)36)28-22-30-17(15-5-2-4-14(8-15)10-27)9-18(31-22)19-12-34(33-32-19)11-16-6-3-7-20(29-16)23(24,25)26/h2-9,12-13H,11H2,1H3,(H,35,36)(H,28,30,31)/t13-/m0/s1
InChIKeyDOAYULDRHGSPMB-ZDUSSCGKSA-N
MW494.44 g/mol
LogP3.62
Rot. Bonds7

About (2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid

(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid (PubChem CID 135256110) has the molecular formula C23H17F3N8O2 and a molecular weight of 494.44 g/mol. Its IUPAC name is (2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
PubChem CID135256110
Molecular FormulaC23H17F3N8O2
Molecular Weight494.44 g/mol
Exact Mass494.14
IUPAC Name(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESC[C@H](Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(F)(F)F)n3)nn2)n1)C(=O)O
InChIInChI=1S/C23H17F3N8O2/c1-13(21(35)36)28-22-30-17(15-5-2-4-14(8-15)10-27)9-18(31-22)19-12-34(33-32-19)11-16-6-3-7-20(29-16)23(24,25)26/h2-9,12-13H,11H2,1H3,(H,35,36)(H,28,30,31)/t13-/m0/s1
InChIKeyDOAYULDRHGSPMB-ZDUSSCGKSA-N
XLogP3.62
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide
CID 161400519
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile
CID 135272942
3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 135272912
3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid
CID 135255914
3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272935
3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 135256443
2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate
CID 135277840
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 175891963
3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile
CID 135241539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid (CID 135256110) is (2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid is C[C@H](Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(F)(F)F)n3)nn2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is DOAYULDRHGSPMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H17F3N8O2/c1-13(21(35)36)28-22-30-17(15-5-2-4-14(8-15)10-27)9-18(31-22)19-12-34(33-32-19)11-16-6-3-7-20(29-16)23(24,25)26/h2-9,12-13H,11H2,1H3,(H,35,36)(H,28,30,31)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 494.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 135256110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).