6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid

C31H38FN5O2 — CID 143195500

IUPAC6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCCC1CCCCN1c1cc(N2CCN(c3ncc(C(=O)O)cc3C)CC2C)cc(-c2ccc(F)c(C)c2)n1
InChIInChI=1S/C31H38FN5O2/c1-5-25-8-6-7-11-37(25)29-17-26(16-28(34-29)23-9-10-27(32)20(2)14-23)36-13-12-35(19-22(36)4)30-21(3)15-24(18-33-30)31(38)39/h9-10,14-18,22,25H,5-8,11-13,19H2,1-4H3,(H,38,39)
InChIKeyCWYFJINCYIRFTE-UHFFFAOYSA-N
MW531.68 g/mol
LogP6.08
Rot. Bonds6

About 6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid

6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 143195500) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is 6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID143195500
Molecular FormulaC31H38FN5O2
Molecular Weight531.68 g/mol
Exact Mass531.30
IUPAC Name6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCCC1CCCCN1c1cc(N2CCN(c3ncc(C(=O)O)cc3C)CC2C)cc(-c2ccc(F)c(C)c2)n1
InChIInChI=1S/C31H38FN5O2/c1-5-25-8-6-7-11-37(25)29-17-26(16-28(34-29)23-9-10-27(32)20(2)14-23)36-13-12-35(19-22(36)4)30-21(3)15-24(18-33-30)31(38)39/h9-10,14-18,22,25H,5-8,11-13,19H2,1-4H3,(H,38,39)
InChIKeyCWYFJINCYIRFTE-UHFFFAOYSA-N
XLogP6.08
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 143195500) is 6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is CCC1CCCCN1c1cc(N2CCN(c3ncc(C(=O)O)cc3C)CC2C)cc(-c2ccc(F)c(C)c2)n1.
What is the InChIKey of 6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is CWYFJINCYIRFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O2/c1-5-25-8-6-7-11-37(25)29-17-26(16-28(34-29)23-9-10-27(32)20(2)14-23)36-13-12-35(19-22(36)4)30-21(3)15-24(18-33-30)31(38)39/h9-10,14-18,22,25H,5-8,11-13,19H2,1-4H3,(H,38,39).
What are the key properties of 6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 531.68 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2-ethylpiperidin-1-yl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 143195500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).