1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C26H28FN5O2 — CID 11510939

IUPAC1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC1CCCN1c1nc(-c2ccc(F)cc2)cc(-c2ccc(N3CCC(C(=O)O)CC3)nc2)n1
InChIInChI=1S/C26H28FN5O2/c1-17-3-2-12-32(17)26-29-22(18-4-7-21(27)8-5-18)15-23(30-26)20-6-9-24(28-16-20)31-13-10-19(11-14-31)25(33)34/h4-9,15-17,19H,2-3,10-14H2,1H3,(H,33,34)
InChIKeyVUNHESOOQHZEFA-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.63
Rot. Bonds5

About 1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 11510939) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID11510939
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC1CCCN1c1nc(-c2ccc(F)cc2)cc(-c2ccc(N3CCC(C(=O)O)CC3)nc2)n1
InChIInChI=1S/C26H28FN5O2/c1-17-3-2-12-32(17)26-29-22(18-4-7-21(27)8-5-18)15-23(30-26)20-6-9-24(28-16-20)31-13-10-19(11-14-31)25(33)34/h4-9,15-17,19H,2-3,10-14H2,1H3,(H,33,34)
InChIKeyVUNHESOOQHZEFA-UHFFFAOYSA-N
XLogP4.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 11510939) is 1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid is CC1CCCN1c1nc(-c2ccc(F)cc2)cc(-c2ccc(N3CCC(C(=O)O)CC3)nc2)n1.
What is the InChIKey of 1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is VUNHESOOQHZEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-17-3-2-12-32(17)26-29-22(18-4-7-21(27)8-5-18)15-23(30-26)20-6-9-24(28-16-20)31-13-10-19(11-14-31)25(33)34/h4-9,15-17,19H,2-3,10-14H2,1H3,(H,33,34).
What are the key properties of 1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11510939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).