6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C27H23F3N6O2 — CID 59737809

IUPAC6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1cncc(-c2cc(-c3ccc(-c4ncc(C(=O)O)cc4C(F)(F)F)nc3)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C27H23F3N6O2/c1-16-9-18(13-31-12-16)23-11-22(34-26(35-23)36-7-3-2-4-8-36)17-5-6-21(32-14-17)24-20(27(28,29)30)10-19(15-33-24)25(37)38/h5-6,9-15H,2-4,7-8H2,1H3,(H,37,38)
InChIKeyAYWQKLFYBKOOHE-UHFFFAOYSA-N
MW520.52 g/mol
LogP5.68
Rot. Bonds5

About 6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 59737809) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID59737809
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1cncc(-c2cc(-c3ccc(-c4ncc(C(=O)O)cc4C(F)(F)F)nc3)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C27H23F3N6O2/c1-16-9-18(13-31-12-16)23-11-22(34-26(35-23)36-7-3-2-4-8-36)17-5-6-21(32-14-17)24-20(27(28,29)30)10-19(15-33-24)25(37)38/h5-6,9-15H,2-4,7-8H2,1H3,(H,37,38)
InChIKeyAYWQKLFYBKOOHE-UHFFFAOYSA-N
XLogP5.68
TPSA104.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 59737809) is 6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1cncc(-c2cc(-c3ccc(-c4ncc(C(=O)O)cc4C(F)(F)F)nc3)nc(N3CCCCC3)n2)c1.
What is the InChIKey of 6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is AYWQKLFYBKOOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-16-9-18(13-31-12-16)23-11-22(34-26(35-23)36-7-3-2-4-8-36)17-5-6-21(32-14-17)24-20(27(28,29)30)10-19(15-33-24)25(37)38/h5-6,9-15H,2-4,7-8H2,1H3,(H,37,38).
What are the key properties of 6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 520.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[6-(5-methyl-3-pyridinyl)-2-piperidin-1-ylpyrimidin-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 59737809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).