ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

C28H26FN3O3 — CID 27646509

IUPACethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26FN3O3/c1-2-35-28(34)27-25(19-26(33)32(31-27)23-15-13-22(29)14-16-23)30-18-17-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,19,24,30H,2,17-18H2,1H3
InChIKeyPPYFBHCXTZJHMP-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.18
Rot. Bonds9

About ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 27646509) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID27646509
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Nameethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26FN3O3/c1-2-35-28(34)27-25(19-26(33)32(31-27)23-15-13-22(29)14-16-23)30-18-17-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,19,24,30H,2,17-18H2,1H3
InChIKeyPPYFBHCXTZJHMP-UHFFFAOYSA-N
XLogP5.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 27646509) is ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is PPYFBHCXTZJHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-2-35-28(34)27-25(19-26(33)32(31-27)23-15-13-22(29)14-16-23)30-18-17-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,19,24,30H,2,17-18H2,1H3.
What are the key properties of ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 471.53 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3-diphenylpropylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 27646509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).