N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

C19H17FN4O3S — CID 42173796

IUPACN-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)Nc1ccccc1F
InChIInChI=1S/C19H17FN4O3S/c20-13-5-1-2-6-14(13)21-17(25)8-4-12-28-18-10-9-16(23-24-18)22-19(26)15-7-3-11-27-15/h1-3,5-7,9-11H,4,8,12H2,(H,21,25)(H,22,23,26)
InChIKeyCFTASHUGLWKSMG-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.97
Rot. Bonds8

About N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (PubChem CID 42173796) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
PubChem CID42173796
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC NameN-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)Nc1ccccc1F
InChIInChI=1S/C19H17FN4O3S/c20-13-5-1-2-6-14(13)21-17(25)8-4-12-28-18-10-9-16(23-24-18)22-19(26)15-7-3-11-27-15/h1-3,5-7,9-11H,4,8,12H2,(H,21,25)(H,22,23,26)
InChIKeyCFTASHUGLWKSMG-UHFFFAOYSA-N
XLogP3.97
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The IUPAC name of N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (CID 42173796) is N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is O=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)Nc1ccccc1F.
What is the InChIKey of N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The InChIKey is CFTASHUGLWKSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c20-13-5-1-2-6-14(13)21-17(25)8-4-12-28-18-10-9-16(23-24-18)22-19(26)15-7-3-11-27-15/h1-3,5-7,9-11H,4,8,12H2,(H,21,25)(H,22,23,26).
What are the key properties of N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-fluoroanilino)-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 42173796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).