2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine

C20H24FN8+ — CID 178159061

IUPAC2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine
SMILES[H]/N=C(\C)[n+]1nc(-c2cc(C3CC3c3cnc(NCC)c(F)c3)nn2C)ccc1N
InChIInChI=1S/C20H23FN8/c1-4-24-20-15(21)7-12(10-25-20)13-8-14(13)17-9-18(28(3)26-17)16-5-6-19(23)29(27-16)11(2)22/h5-7,9-10,13-14,22-23H,4,8H2,1-3H3,(H,24,25)/p+1/b22-11+
InChIKeyKDXVNAGKDNPSKC-SSDVNMTOSA-O
MW395.47 g/mol
LogP2.43
Rot. Bonds5

About 2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine

2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine (PubChem CID 178159061) has the molecular formula C20H24FN8+ and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine.

Molecular Properties

Compound Name2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine
PubChem CID178159061
Molecular FormulaC20H24FN8+
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine
SMILES[H]/N=C(\C)[n+]1nc(-c2cc(C3CC3c3cnc(NCC)c(F)c3)nn2C)ccc1N
InChIInChI=1S/C20H23FN8/c1-4-24-20-15(21)7-12(10-25-20)13-8-14(13)17-9-18(28(3)26-17)16-5-6-19(23)29(27-16)11(2)22/h5-7,9-10,13-14,22-23H,4,8H2,1-3H3,(H,24,25)/p+1/b22-11+
InChIKeyKDXVNAGKDNPSKC-SSDVNMTOSA-O
XLogP2.43
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-methyl-2-[1-methyl-3-[(1R)-2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazol-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178158314
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 126756112
5-amino-2-(ethylamino)pyridine-3-carboxamide
CID 61357419
5-[(1S,2S)-2-[5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]cyclopropyl]-2-methyl-1,3-thiazole
CID 178158789
(Z)-N-(1-aminoethylidene)-4-[1-ethyl-3-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazol-5-yl]-4-imino-2-methylbut-2-enimidamide
CID 178158762
2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine
CID 143662502
5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine
CID 145043470
3-[[(3,5-difluoro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 112675958
5-N-(5-chloro-2-fluorophenyl)-1-methyl-3-propylpyrazole-4,5-diamine
CID 66017683
3,5-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 112675968
N-[[2-(aminomethyl)cyclohexyl]methyl]-5-bromo-3-fluoropyridin-2-amine
CID 114047966
[5-(2,3-dimethyl-3,4-dihydropyrazol-4-yl)-3-fluoro-2-pyridinyl]hydrazine
CID 139386937

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine?
The IUPAC name of 2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine (CID 178159061) is 2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine.
What is the SMILES notation for 2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine?
The canonical SMILES for 2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine is [H]/N=C(\C)[n+]1nc(-c2cc(C3CC3c3cnc(NCC)c(F)c3)nn2C)ccc1N.
What is the InChIKey of 2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine?
The InChIKey is KDXVNAGKDNPSKC-SSDVNMTOSA-O. The full InChI is InChI=1S/C20H23FN8/c1-4-24-20-15(21)7-12(10-25-20)13-8-14(13)17-9-18(28(3)26-17)16-5-6-19(23)29(27-16)11(2)22/h5-7,9-10,13-14,22-23H,4,8H2,1-3H3,(H,24,25)/p+1/b22-11+.
What are the key properties of 2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine?
2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine has a molecular weight of 395.47 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-6-[3-[2-[6-(ethylamino)-5-fluoro-3-pyridinyl]cyclopropyl]-1-methylpyrazol-5-yl]pyridazin-2-ium-3-amine is sourced from PubChem (CID 178159061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).