N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide

C18H11F3N4O3 — CID 109130169

IUPACN-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(Nc2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C18H11F3N4O3/c19-10-2-3-11(17(21)16(10)20)23-15-6-4-12(24-25-15)18(26)22-9-1-5-13-14(7-9)28-8-27-13/h1-7H,8H2,(H,22,26)(H,23,25)
InChIKeySYIABWGIRCLMHW-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.62
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide (PubChem CID 109130169) has the molecular formula C18H11F3N4O3 and a molecular weight of 388.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide
PubChem CID109130169
Molecular FormulaC18H11F3N4O3
Molecular Weight388.31 g/mol
Exact Mass388.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(Nc2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C18H11F3N4O3/c19-10-2-3-11(17(21)16(10)20)23-15-6-4-12(24-25-15)18(26)22-9-1-5-13-14(7-9)28-8-27-13/h1-7H,8H2,(H,22,26)(H,23,25)
InChIKeySYIABWGIRCLMHW-UHFFFAOYSA-N
XLogP3.62
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide
CID 109130401
N-(1,3-benzodioxol-5-yl)-6-(4-fluoroanilino)pyridazine-3-carboxamide
CID 109128499
6-(3,4-difluoroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazine-3-carboxamide
CID 109130191
N-(1,3-benzodioxol-5-yl)-6-(3-chloro-2-methylanilino)pyridazine-3-carboxamide
CID 109128821
N-(1,3-benzodioxol-5-yl)-6-(2-methoxyanilino)pyridazine-3-carboxamide
CID 109129169
6-(5-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazine-3-carboxamide
CID 109128870
N-(1,3-benzodioxol-5-yl)-6-(4-propan-2-yloxyanilino)pyridazine-3-carboxamide
CID 109129628
6-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-methoxyphenyl)pyridazine-3-carboxamide
CID 109129115
N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110351
N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide
CID 109110742
6-(4-methylanilino)-N-(2,3,4-trifluorophenyl)pyridazine-3-carboxamide
CID 109127073
6-anilino-N-(2,3,4-trifluorophenyl)pyridazine-3-carboxamide
CID 109126640

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide (CID 109130169) is N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccc(Nc2ccc(F)c(F)c2F)nn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide?
The InChIKey is SYIABWGIRCLMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O3/c19-10-2-3-11(17(21)16(10)20)23-15-6-4-12(24-25-15)18(26)22-9-1-5-13-14(7-9)28-8-27-13/h1-7H,8H2,(H,22,26)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide has a molecular weight of 388.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-(2,3,4-trifluoroanilino)pyridazine-3-carboxamide is sourced from PubChem (CID 109130169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).