6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid

C21H19FN6O3 — CID 158308777

IUPAC6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid
SMILESN#CCC(=O)N1CCC[C@@H](Cc2cc(C(=O)O)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C21H19FN6O3/c22-14-3-4-18-24-10-17(28(18)12-14)20-25-15(9-16(26-20)21(30)31)8-13-2-1-7-27(11-13)19(29)5-6-23/h3-4,9-10,12-13H,1-2,5,7-8,11H2,(H,30,31)/t13-/m0/s1
InChIKeyGNKORRFUSOBXNR-ZDUSSCGKSA-N
MW422.42 g/mol
LogP2.32
Rot. Bonds5

About 6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid

6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid (PubChem CID 158308777) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid
PubChem CID158308777
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid
SMILESN#CCC(=O)N1CCC[C@@H](Cc2cc(C(=O)O)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C21H19FN6O3/c22-14-3-4-18-24-10-17(28(18)12-14)20-25-15(9-16(26-20)21(30)31)8-13-2-1-7-27(11-13)19(29)5-6-23/h3-4,9-10,12-13H,1-2,5,7-8,11H2,(H,30,31)/t13-/m0/s1
InChIKeyGNKORRFUSOBXNR-ZDUSSCGKSA-N
XLogP2.32
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid (CID 158308777) is 6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid is N#CCC(=O)N1CCC[C@@H](Cc2cc(C(=O)O)nc(-c3cnc4ccc(F)cn34)n2)C1.
What is the InChIKey of 6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid?
The InChIKey is GNKORRFUSOBXNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19FN6O3/c22-14-3-4-18-24-10-17(28(18)12-14)20-25-15(9-16(26-20)21(30)31)8-13-2-1-7-27(11-13)19(29)5-6-23/h3-4,9-10,12-13H,1-2,5,7-8,11H2,(H,30,31)/t13-/m0/s1.
What are the key properties of 6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid?
6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid has a molecular weight of 422.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 158308777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).