N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

C18H13F3N4O3S — CID 42139288

IUPACN-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CSc1ccc(NC(=O)c2ccco2)nn1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N4O3S/c19-18(20,21)11-3-5-12(6-4-11)22-15(26)10-29-16-8-7-14(24-25-16)23-17(27)13-2-1-9-28-13/h1-9H,10H2,(H,22,26)(H,23,24,27)
InChIKeyUWQHFBNOXGNQEL-UHFFFAOYSA-N
MW422.39 g/mol
LogP4.07
Rot. Bonds6

About N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (PubChem CID 42139288) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
PubChem CID42139288
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC NameN-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CSc1ccc(NC(=O)c2ccco2)nn1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N4O3S/c19-18(20,21)11-3-5-12(6-4-11)22-15(26)10-29-16-8-7-14(24-25-16)23-17(27)13-2-1-9-28-13/h1-9H,10H2,(H,22,26)(H,23,24,27)
InChIKeyUWQHFBNOXGNQEL-UHFFFAOYSA-N
XLogP4.07
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The IUPAC name of N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (CID 42139288) is N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is O=C(CSc1ccc(NC(=O)c2ccco2)nn1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The InChIKey is UWQHFBNOXGNQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c19-18(20,21)11-3-5-12(6-4-11)22-15(26)10-29-16-8-7-14(24-25-16)23-17(27)13-2-1-9-28-13/h1-9H,10H2,(H,22,26)(H,23,24,27).
What are the key properties of N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide has a molecular weight of 422.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 42139288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).