N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

C18H15FN4O3S — CID 42139385

IUPACN-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccco3)nn2)cc1F
InChIInChI=1S/C18H15FN4O3S/c1-11-4-5-12(9-13(11)19)20-16(24)10-27-17-7-6-15(22-23-17)21-18(25)14-3-2-8-26-14/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyDDGBWHNPGAFMBE-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.50
Rot. Bonds6

About N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (PubChem CID 42139385) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
PubChem CID42139385
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC NameN-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccco3)nn2)cc1F
InChIInChI=1S/C18H15FN4O3S/c1-11-4-5-12(9-13(11)19)20-16(24)10-27-17-7-6-15(22-23-17)21-18(25)14-3-2-8-26-14/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyDDGBWHNPGAFMBE-UHFFFAOYSA-N
XLogP3.50
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The IUPAC name of N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (CID 42139385) is N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is Cc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccco3)nn2)cc1F.
What is the InChIKey of N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The InChIKey is DDGBWHNPGAFMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c1-11-4-5-12(9-13(11)19)20-16(24)10-27-17-7-6-15(22-23-17)21-18(25)14-3-2-8-26-14/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25).
What are the key properties of N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 42139385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).