2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide

C24H19F2N3O2S — CID 45279913

IUPAC2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide
SMILESCC(C)(O)c1sc(-c2cccnc2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1
InChIInChI=1S/C24H19F2N3O2S/c1-24(2,31)22-16(11-19(32-22)15-5-4-10-27-12-15)14-8-9-20(28-13-14)29-23(30)21-17(25)6-3-7-18(21)26/h3-13,31H,1-2H3,(H,28,29,30)
InChIKeyJPLKQPZMNLAFJO-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.63
Rot. Bonds5

About 2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide

2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide (PubChem CID 45279913) has the molecular formula C24H19F2N3O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide
PubChem CID45279913
Molecular FormulaC24H19F2N3O2S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide
SMILESCC(C)(O)c1sc(-c2cccnc2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1
InChIInChI=1S/C24H19F2N3O2S/c1-24(2,31)22-16(11-19(32-22)15-5-4-10-27-12-15)14-8-9-20(28-13-14)29-23(30)21-17(25)6-3-7-18(21)26/h3-13,31H,1-2H3,(H,28,29,30)
InChIKeyJPLKQPZMNLAFJO-UHFFFAOYSA-N
XLogP5.63
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide (CID 45279913) is 2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide is CC(C)(O)c1sc(-c2cccnc2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1.
What is the InChIKey of 2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide?
The InChIKey is JPLKQPZMNLAFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2S/c1-24(2,31)22-16(11-19(32-22)15-5-4-10-27-12-15)14-8-9-20(28-13-14)29-23(30)21-17(25)6-3-7-18(21)26/h3-13,31H,1-2H3,(H,28,29,30).
What are the key properties of 2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide?
2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide has a molecular weight of 451.50 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 45279913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).