5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile

C24H12F4N4OS — CID 90053239

IUPAC5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(C#Cc2ccc(C(F)(F)C(O)(c3cncnc3)c3ccc(F)cc3F)nc2)s1
InChIInChI=1S/C24H12F4N4OS/c25-17-3-7-20(21(26)9-17)23(33,16-12-30-14-31-13-16)24(27,28)22-8-2-15(11-32-22)1-4-18-5-6-19(10-29)34-18/h2-3,5-9,11-14,33H
InChIKeyQDPUIFOSDLRUBB-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.51
Rot. Bonds4

About 5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile

5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile (PubChem CID 90053239) has the molecular formula C24H12F4N4OS and a molecular weight of 480.45 g/mol. Its IUPAC name is 5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile
PubChem CID90053239
Molecular FormulaC24H12F4N4OS
Molecular Weight480.45 g/mol
Exact Mass480.07
IUPAC Name5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(C#Cc2ccc(C(F)(F)C(O)(c3cncnc3)c3ccc(F)cc3F)nc2)s1
InChIInChI=1S/C24H12F4N4OS/c25-17-3-7-20(21(26)9-17)23(33,16-12-30-14-31-13-16)24(27,28)22-8-2-15(11-32-22)1-4-18-5-6-19(10-29)34-18/h2-3,5-9,11-14,33H
InChIKeyQDPUIFOSDLRUBB-UHFFFAOYSA-N
XLogP4.51
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile (CID 90053239) is 5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile is N#Cc1ccc(C#Cc2ccc(C(F)(F)C(O)(c3cncnc3)c3ccc(F)cc3F)nc2)s1.
What is the InChIKey of 5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile?
The InChIKey is QDPUIFOSDLRUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F4N4OS/c25-17-3-7-20(21(26)9-17)23(33,16-12-30-14-31-13-16)24(27,28)22-8-2-15(11-32-22)1-4-18-5-6-19(10-29)34-18/h2-3,5-9,11-14,33H.
What are the key properties of 5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile?
5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile has a molecular weight of 480.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-2-pyrimidin-5-ylethyl]-3-pyridinyl]ethynyl]thiophene-2-carbonitrile is sourced from PubChem (CID 90053239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).