(3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid

C25H23FN8O2 — CID 135242055

IUPAC(3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid
SMILESCC[C@@](C)(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C25H23FN8O2/c1-3-25(2,11-22(35)36)21-9-5-7-16(29-21)13-34-14-20(32-33-34)19-10-18(30-24(28)31-19)17-8-4-6-15(12-27)23(17)26/h4-10,14H,3,11,13H2,1-2H3,(H,35,36)(H2,28,30,31)/t25-/m0/s1
InChIKeySJQRNIKIMIQMKK-VWLOTQADSA-N
MW486.51 g/mol
LogP3.58
Rot. Bonds8

About (3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid

(3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid (PubChem CID 135242055) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is (3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid
PubChem CID135242055
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name(3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid
SMILESCC[C@@](C)(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C25H23FN8O2/c1-3-25(2,11-22(35)36)21-9-5-7-16(29-21)13-34-14-20(32-33-34)19-10-18(30-24(28)31-19)17-8-4-6-15(12-27)23(17)26/h4-10,14H,3,11,13H2,1-2H3,(H,35,36)(H2,28,30,31)/t25-/m0/s1
InChIKeySJQRNIKIMIQMKK-VWLOTQADSA-N
XLogP3.58
TPSA156.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid?
The IUPAC name of (3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid (CID 135242055) is (3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid is CC[C@@](C)(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1.
What is the InChIKey of (3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid?
The InChIKey is SJQRNIKIMIQMKK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-3-25(2,11-22(35)36)21-9-5-7-16(29-21)13-34-14-20(32-33-34)19-10-18(30-24(28)31-19)17-8-4-6-15(12-27)23(17)26/h4-10,14H,3,11,13H2,1-2H3,(H,35,36)(H2,28,30,31)/t25-/m0/s1.
What are the key properties of (3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid?
(3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid has a molecular weight of 486.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylpentanoic acid is sourced from PubChem (CID 135242055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).