[[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate

C21H25FN4O3 — CID 118498083

IUPAC[[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate
SMILESCCC1(C(=O)ONC(=O)c2ccc(NCC(C)(C)c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C21H25FN4O3/c1-4-21(11-12-21)19(28)29-26-18(27)16-9-10-17(25-24-16)23-13-20(2,3)14-5-7-15(22)8-6-14/h5-10H,4,11-13H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyYBLIIJUJJWCFNZ-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.38
Rot. Bonds7

About [[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate

[[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate (PubChem CID 118498083) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is [[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate
PubChem CID118498083
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name[[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate
SMILESCCC1(C(=O)ONC(=O)c2ccc(NCC(C)(C)c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C21H25FN4O3/c1-4-21(11-12-21)19(28)29-26-18(27)16-9-10-17(25-24-16)23-13-20(2,3)14-5-7-15(22)8-6-14/h5-10H,4,11-13H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyYBLIIJUJJWCFNZ-UHFFFAOYSA-N
XLogP3.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(1-amino-3-ethyl-2H-imidazol-4-yl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine
CID 142791172
methyl N-[[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-pyridinyl]methyl]carbamate
CID 54591946
6-ethenyl-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine
CID 67451769
N-[2-(4-fluorophenyl)-2-methylpropyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182483
6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-4-carboxamide
CID 174677203
6-(ethylamino)-N-(1-ethylcyclobutyl)pyridazine-3-carboxamide
CID 113489122
6-(ethylamino)-N-[2-(4-fluorophenyl)ethyl]pyridazine-3-carboxamide
CID 62186107
6-(tert-butylamino)-N-[2-(4-fluorophenyl)ethyl]pyridazine-3-carboxamide
CID 109122145
methyl 6-[(2-methoxy-2-methylpropyl)amino]pyridazine-3-carboxylate
CID 113244113
6-[3-(4-fluorophenoxy)propylamino]-N-methylpyridazine-3-carboxamide
CID 133329134
6-(2-amino-1H-imidazol-5-yl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(2-methyl-1H-imidazol-5-yl)pyridazin-3-amine
CID 158008180
N-ethyl-6-[(1-ethylcyclopentyl)methylamino]pyridazine-3-carboxamide
CID 103764956

Frequently Asked Questions

What is the IUPAC name of [[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate?
The IUPAC name of [[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate (CID 118498083) is [[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate.
What is the SMILES notation for [[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate?
The canonical SMILES for [[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate is CCC1(C(=O)ONC(=O)c2ccc(NCC(C)(C)c3ccc(F)cc3)nn2)CC1.
What is the InChIKey of [[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate?
The InChIKey is YBLIIJUJJWCFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-4-21(11-12-21)19(28)29-26-18(27)16-9-10-17(25-24-16)23-13-20(2,3)14-5-7-15(22)8-6-14/h5-10H,4,11-13H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of [[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate?
[[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazine-3-carbonyl]amino] 1-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 118498083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).