N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide

C22H20FN5O3 — CID 167486253

IUPACN-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nnc2C=O)cccc1-c1cnc(C)c(F)c1
InChIInChI=1S/C22H20FN5O3/c1-12-16(23)8-14(10-24-12)15-4-3-5-17(21(15)31-2)25-18-9-20(28-27-19(18)11-29)26-22(30)13-6-7-13/h3-5,8-11,13H,6-7H2,1-2H3,(H2,25,26,28,30)
InChIKeyITIDFPYGDQJRRW-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.90
Rot. Bonds7

About N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide

N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide (PubChem CID 167486253) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide
PubChem CID167486253
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC NameN-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nnc2C=O)cccc1-c1cnc(C)c(F)c1
InChIInChI=1S/C22H20FN5O3/c1-12-16(23)8-14(10-24-12)15-4-3-5-17(21(15)31-2)25-18-9-20(28-27-19(18)11-29)26-22(30)13-6-7-13/h3-5,8-11,13H,6-7H2,1-2H3,(H2,25,26,28,30)
InChIKeyITIDFPYGDQJRRW-UHFFFAOYSA-N
XLogP3.90
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide (CID 167486253) is N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide is COc1c(Nc2cc(NC(=O)C3CC3)nnc2C=O)cccc1-c1cnc(C)c(F)c1.
What is the InChIKey of N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide?
The InChIKey is ITIDFPYGDQJRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-12-16(23)8-14(10-24-12)15-4-3-5-17(21(15)31-2)25-18-9-20(28-27-19(18)11-29)26-22(30)13-6-7-13/h3-5,8-11,13H,6-7H2,1-2H3,(H2,25,26,28,30).
What are the key properties of N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide?
N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide has a molecular weight of 421.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 167486253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).