2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide

C25H17F2N3O2S — CID 73295953

IUPAC2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide
SMILESCN1Cc2cc(-c3ccc(-c4cncc(NC(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIInChI=1S/C25H17F2N3O2S/c1-30-13-16-8-14(2-4-19(16)25(30)32)22-6-7-23(33-22)15-9-18(12-28-11-15)29-24(31)20-5-3-17(26)10-21(20)27/h2-12H,13H2,1H3,(H,29,31)
InChIKeyRTLVORZVTMXWHH-UHFFFAOYSA-N
MW461.49 g/mol
LogP5.59
Rot. Bonds4

About 2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide

2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide (PubChem CID 73295953) has the molecular formula C25H17F2N3O2S and a molecular weight of 461.49 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide
PubChem CID73295953
Molecular FormulaC25H17F2N3O2S
Molecular Weight461.49 g/mol
Exact Mass461.10
IUPAC Name2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide
SMILESCN1Cc2cc(-c3ccc(-c4cncc(NC(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIInChI=1S/C25H17F2N3O2S/c1-30-13-16-8-14(2-4-19(16)25(30)32)22-6-7-23(33-22)15-9-18(12-28-11-15)29-24(31)20-5-3-17(26)10-21(20)27/h2-12H,13H2,1H3,(H,29,31)
InChIKeyRTLVORZVTMXWHH-UHFFFAOYSA-N
XLogP5.59
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide (CID 73295953) is 2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide is CN1Cc2cc(-c3ccc(-c4cncc(NC(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O.
What is the InChIKey of 2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide?
The InChIKey is RTLVORZVTMXWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3O2S/c1-30-13-16-8-14(2-4-19(16)25(30)32)22-6-7-23(33-22)15-9-18(12-28-11-15)29-24(31)20-5-3-17(26)10-21(20)27/h2-12H,13H2,1H3,(H,29,31).
What are the key properties of 2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide?
2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide has a molecular weight of 461.49 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 73295953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).