(3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C30H26FN9O2 — CID 146306990

IUPAC(3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(Cc2cccc(F)c2Cc2nc3c(N)nc(-c4cccc(C#N)c4)c(-c4ccncn4)n3n2)C1
InChIInChI=1S/C30H26FN9O2/c1-30(29(41)42)9-11-39(16-30)15-20-6-3-7-22(31)21(20)13-24-36-28-27(33)37-25(19-5-2-4-18(12-19)14-32)26(40(28)38-24)23-8-10-34-17-35-23/h2-8,10,12,17H,9,11,13,15-16H2,1H3,(H2,33,37)(H,41,42)/t30-/m1/s1
InChIKeyPCNKPVZAIONNOU-SSEXGKCCSA-N
MW563.60 g/mol
LogP3.73
Rot. Bonds7

About (3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 146306990) has the molecular formula C30H26FN9O2 and a molecular weight of 563.60 g/mol. Its IUPAC name is (3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID146306990
Molecular FormulaC30H26FN9O2
Molecular Weight563.60 g/mol
Exact Mass563.22
IUPAC Name(3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(Cc2cccc(F)c2Cc2nc3c(N)nc(-c4cccc(C#N)c4)c(-c4ccncn4)n3n2)C1
InChIInChI=1S/C30H26FN9O2/c1-30(29(41)42)9-11-39(16-30)15-20-6-3-7-22(31)21(20)13-24-36-28-27(33)37-25(19-5-2-4-18(12-19)14-32)26(40(28)38-24)23-8-10-34-17-35-23/h2-8,10,12,17H,9,11,13,15-16H2,1H3,(H2,33,37)(H,41,42)/t30-/m1/s1
InChIKeyPCNKPVZAIONNOU-SSEXGKCCSA-N
XLogP3.73
TPSA159.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 146306990) is (3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@@]1(C(=O)O)CCN(Cc2cccc(F)c2Cc2nc3c(N)nc(-c4cccc(C#N)c4)c(-c4ccncn4)n3n2)C1.
What is the InChIKey of (3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PCNKPVZAIONNOU-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H26FN9O2/c1-30(29(41)42)9-11-39(16-30)15-20-6-3-7-22(31)21(20)13-24-36-28-27(33)37-25(19-5-2-4-18(12-19)14-32)26(40(28)38-24)23-8-10-34-17-35-23/h2-8,10,12,17H,9,11,13,15-16H2,1H3,(H2,33,37)(H,41,42)/t30-/m1/s1.
What are the key properties of (3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 563.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-[[8-amino-6-(3-cyanophenyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl]-3-fluorophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146306990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).