4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C24H20F3N7O4S2 — CID 176913694

IUPAC4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESCOc1cnc(C(F)(F)F)cc1-c1cc(-n2ncc(C)cc2=O)ncc1C(=O)Nc1nnc(SC2CCOC2)s1
InChIInChI=1S/C24H20F3N7O4S2/c1-12-5-20(35)34(30-8-12)19-7-14(15-6-18(24(25,26)27)28-10-17(15)37-2)16(9-29-19)21(36)31-22-32-33-23(40-22)39-13-3-4-38-11-13/h5-10,13H,3-4,11H2,1-2H3,(H,31,32,36)
InChIKeyWWARCGMMXPUGOH-UHFFFAOYSA-N
MW591.60 g/mol
LogP4.01
Rot. Bonds7

About 4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 176913694) has the molecular formula C24H20F3N7O4S2 and a molecular weight of 591.60 g/mol. Its IUPAC name is 4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID176913694
Molecular FormulaC24H20F3N7O4S2
Molecular Weight591.60 g/mol
Exact Mass591.10
IUPAC Name4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESCOc1cnc(C(F)(F)F)cc1-c1cc(-n2ncc(C)cc2=O)ncc1C(=O)Nc1nnc(SC2CCOC2)s1
InChIInChI=1S/C24H20F3N7O4S2/c1-12-5-20(35)34(30-8-12)19-7-14(15-6-18(24(25,26)27)28-10-17(15)37-2)16(9-29-19)21(36)31-22-32-33-23(40-22)39-13-3-4-38-11-13/h5-10,13H,3-4,11H2,1-2H3,(H,31,32,36)
InChIKeyWWARCGMMXPUGOH-UHFFFAOYSA-N
XLogP4.01
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 176913694) is 4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is COc1cnc(C(F)(F)F)cc1-c1cc(-n2ncc(C)cc2=O)ncc1C(=O)Nc1nnc(SC2CCOC2)s1.
What is the InChIKey of 4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is WWARCGMMXPUGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O4S2/c1-12-5-20(35)34(30-8-12)19-7-14(15-6-18(24(25,26)27)28-10-17(15)37-2)16(9-29-19)21(36)31-22-32-33-23(40-22)39-13-3-4-38-11-13/h5-10,13H,3-4,11H2,1-2H3,(H,31,32,36).
What are the key properties of 4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 591.60 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176913694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).