N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane

C28H25F5N6O3S — CID 177235075

IUPACN-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane
SMILESCC.COc1cnc(C(F)F)cc1-c1cc(-n2ccc(C(F)(F)F)cc2=O)ncc1C(=O)NC1=NNC(C#CC2CC2)S1
InChIInChI=1S/C26H19F5N6O3S.C2H6/c1-40-19-12-32-18(23(27)28)9-16(19)15-10-20(37-7-6-14(8-22(37)38)26(29,30)31)33-11-17(15)24(39)34-25-36-35-21(41-25)5-4-13-2-3-13;1-2/h6-13,21,23,35H,2-3H2,1H3,(H,34,36,39);1-2H3
InChIKeyQBHABGUQGJAMBQ-UHFFFAOYSA-N
MW620.60 g/mol
LogP5.36
Rot. Bonds5

About N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane

N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane (PubChem CID 177235075) has the molecular formula C28H25F5N6O3S and a molecular weight of 620.60 g/mol. Its IUPAC name is N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane
PubChem CID177235075
Molecular FormulaC28H25F5N6O3S
Molecular Weight620.60 g/mol
Exact Mass620.16
IUPAC NameN-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane
SMILESCC.COc1cnc(C(F)F)cc1-c1cc(-n2ccc(C(F)(F)F)cc2=O)ncc1C(=O)NC1=NNC(C#CC2CC2)S1
InChIInChI=1S/C26H19F5N6O3S.C2H6/c1-40-19-12-32-18(23(27)28)9-16(19)15-10-20(37-7-6-14(8-22(37)38)26(29,30)31)33-11-17(15)24(39)34-25-36-35-21(41-25)5-4-13-2-3-13;1-2/h6-13,21,23,35H,2-3H2,1H3,(H,34,36,39);1-2H3
InChIKeyQBHABGUQGJAMBQ-UHFFFAOYSA-N
XLogP5.36
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane?
The IUPAC name of N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane (CID 177235075) is N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane.
What is the SMILES notation for N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane?
The canonical SMILES for N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane is CC.COc1cnc(C(F)F)cc1-c1cc(-n2ccc(C(F)(F)F)cc2=O)ncc1C(=O)NC1=NNC(C#CC2CC2)S1.
What is the InChIKey of N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane?
The InChIKey is QBHABGUQGJAMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N6O3S.C2H6/c1-40-19-12-32-18(23(27)28)9-16(19)15-10-20(37-7-6-14(8-22(37)38)26(29,30)31)33-11-17(15)24(39)34-25-36-35-21(41-25)5-4-13-2-3-13;1-2/h6-13,21,23,35H,2-3H2,1H3,(H,34,36,39);1-2H3.
What are the key properties of N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane?
N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane has a molecular weight of 620.60 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pyridine-3-carboxamide;ethane is sourced from PubChem (CID 177235075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).