3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane

C42H47F4N7O2 — CID 176710336

IUPAC3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane
SMILESCC.CNC(=O)CCN(C=O)c1ccc(C2CCN(Cc3cc(-c4cc5c(NC(C)c6cccc(C(F)F)c6F)nnc(C)c5cn4)ccc3F)CC2)cc1
InChIInChI=1S/C40H41F4N7O2.C2H6/c1-24(31-5-4-6-32(38(31)42)39(43)44)47-40-33-20-36(46-21-34(33)25(2)48-49-40)28-9-12-35(41)29(19-28)22-50-16-13-27(14-17-50)26-7-10-30(11-8-26)51(23-52)18-15-37(53)45-3;1-2/h4-12,19-21,23-24,27,39H,13-18,22H2,1-3H3,(H,45,53)(H,47,49);1-2H3
InChIKeySNGOMYHTXPKEED-UHFFFAOYSA-N
MW757.88 g/mol
LogP8.89
Rot. Bonds13

About 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane

3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane (PubChem CID 176710336) has the molecular formula C42H47F4N7O2 and a molecular weight of 757.88 g/mol. Its IUPAC name is 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane.

Molecular Properties

Compound Name3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane
PubChem CID176710336
Molecular FormulaC42H47F4N7O2
Molecular Weight757.88 g/mol
Exact Mass757.37
IUPAC Name3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane
SMILESCC.CNC(=O)CCN(C=O)c1ccc(C2CCN(Cc3cc(-c4cc5c(NC(C)c6cccc(C(F)F)c6F)nnc(C)c5cn4)ccc3F)CC2)cc1
InChIInChI=1S/C40H41F4N7O2.C2H6/c1-24(31-5-4-6-32(38(31)42)39(43)44)47-40-33-20-36(46-21-34(33)25(2)48-49-40)28-9-12-35(41)29(19-28)22-50-16-13-27(14-17-50)26-7-10-30(11-8-26)51(23-52)18-15-37(53)45-3;1-2/h4-12,19-21,23-24,27,39H,13-18,22H2,1-3H3,(H,45,53)(H,47,49);1-2H3
InChIKeySNGOMYHTXPKEED-UHFFFAOYSA-N
XLogP8.89
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.88
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane?
The IUPAC name of 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane (CID 176710336) is 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane.
What is the SMILES notation for 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane?
The canonical SMILES for 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane is CC.CNC(=O)CCN(C=O)c1ccc(C2CCN(Cc3cc(-c4cc5c(NC(C)c6cccc(C(F)F)c6F)nnc(C)c5cn4)ccc3F)CC2)cc1.
What is the InChIKey of 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane?
The InChIKey is SNGOMYHTXPKEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F4N7O2.C2H6/c1-24(31-5-4-6-32(38(31)42)39(43)44)47-40-33-20-36(46-21-34(33)25(2)48-49-40)28-9-12-35(41)29(19-28)22-50-16-13-27(14-17-50)26-7-10-30(11-8-26)51(23-52)18-15-37(53)45-3;1-2/h4-12,19-21,23-24,27,39H,13-18,22H2,1-3H3,(H,45,53)(H,47,49);1-2H3.
What are the key properties of 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane?
3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane has a molecular weight of 757.88 g/mol, XLogP of 8.89, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-formylanilino]-N-methylpropanamide;ethane is sourced from PubChem (CID 176710336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).