4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide

C28H26F2N6O4S — CID 177235370

IUPAC4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(-n2cccc(C)c2=O)ncc1C(=O)NC1=NNC(C#CC2CCOCC2)S1
InChIInChI=1S/C28H26F2N6O4S/c1-16-4-3-9-36(27(16)38)23-13-18(19-12-21(25(29)30)31-15-22(19)39-2)20(14-32-23)26(37)33-28-35-34-24(41-28)6-5-17-7-10-40-11-8-17/h3-4,9,12-15,17,24-25,34H,7-8,10-11H2,1-2H3,(H,33,35,37)
InChIKeyWAAYLCCSVFJOKD-UHFFFAOYSA-N
MW580.62 g/mol
LogP3.64
Rot. Bonds5

About 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide

4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide (PubChem CID 177235370) has the molecular formula C28H26F2N6O4S and a molecular weight of 580.62 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide
PubChem CID177235370
Molecular FormulaC28H26F2N6O4S
Molecular Weight580.62 g/mol
Exact Mass580.17
IUPAC Name4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(-n2cccc(C)c2=O)ncc1C(=O)NC1=NNC(C#CC2CCOCC2)S1
InChIInChI=1S/C28H26F2N6O4S/c1-16-4-3-9-36(27(16)38)23-13-18(19-12-21(25(29)30)31-15-22(19)39-2)20(14-32-23)26(37)33-28-35-34-24(41-28)6-5-17-7-10-40-11-8-17/h3-4,9,12-15,17,24-25,34H,7-8,10-11H2,1-2H3,(H,33,35,37)
InChIKeyWAAYLCCSVFJOKD-UHFFFAOYSA-N
XLogP3.64
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide?
The IUPAC name of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide (CID 177235370) is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(-n2cccc(C)c2=O)ncc1C(=O)NC1=NNC(C#CC2CCOCC2)S1.
What is the InChIKey of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide?
The InChIKey is WAAYLCCSVFJOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O4S/c1-16-4-3-9-36(27(16)38)23-13-18(19-12-21(25(29)30)31-15-22(19)39-2)20(14-32-23)26(37)33-28-35-34-24(41-28)6-5-17-7-10-40-11-8-17/h3-4,9,12-15,17,24-25,34H,7-8,10-11H2,1-2H3,(H,33,35,37).
What are the key properties of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide?
4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methyl-2-oxo-1-pyridinyl)-N-[2-[2-(oxan-4-yl)ethynyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 177235370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).