1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid

C22H19FN6O2 — CID 58521722

IUPAC1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid
SMILESC[C@H](Cc1nc(Cc2cnccn2)cc(-n2cc(C(=O)O)cn2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN6O2/c1-14(15-2-4-17(23)5-3-15)8-20-27-18(9-19-12-24-6-7-25-19)10-21(28-20)29-13-16(11-26-29)22(30)31/h2-7,10-14H,8-9H2,1H3,(H,30,31)/t14-/m1/s1
InChIKeyIVTBLPITOFQELM-CQSZACIVSA-N
MW418.43 g/mol
LogP3.23
Rot. Bonds7

About 1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid

1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid (PubChem CID 58521722) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid
PubChem CID58521722
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid
SMILESC[C@H](Cc1nc(Cc2cnccn2)cc(-n2cc(C(=O)O)cn2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN6O2/c1-14(15-2-4-17(23)5-3-15)8-20-27-18(9-19-12-24-6-7-25-19)10-21(28-20)29-13-16(11-26-29)22(30)31/h2-7,10-14H,8-9H2,1H3,(H,30,31)/t14-/m1/s1
InChIKeyIVTBLPITOFQELM-CQSZACIVSA-N
XLogP3.23
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid (CID 58521722) is 1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid is C[C@H](Cc1nc(Cc2cnccn2)cc(-n2cc(C(=O)O)cn2)n1)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid?
The InChIKey is IVTBLPITOFQELM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-14(15-2-4-17(23)5-3-15)8-20-27-18(9-19-12-24-6-7-25-19)10-21(28-20)29-13-16(11-26-29)22(30)31/h2-7,10-14H,8-9H2,1H3,(H,30,31)/t14-/m1/s1.
What are the key properties of 1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid?
1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid has a molecular weight of 418.43 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58521722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).