ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate

C25H29F2N3O5 — CID 174368985

IUPACethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(C(N)N2N=C(c3ccc(OC)c(OC(F)F)c3)C(CC)CC2C=O)cc1
InChIInChI=1S/C25H29F2N3O5/c1-4-15-12-19(14-31)30(23(28)16-6-8-17(9-7-16)24(32)34-5-2)29-22(15)18-10-11-20(33-3)21(13-18)35-25(26)27/h6-11,13-15,19,23,25H,4-5,12,28H2,1-3H3
InChIKeyJFDZRKNASDSSSK-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.13
Rot. Bonds10

About ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate

ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate (PubChem CID 174368985) has the molecular formula C25H29F2N3O5 and a molecular weight of 489.52 g/mol. Its IUPAC name is ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
PubChem CID174368985
Molecular FormulaC25H29F2N3O5
Molecular Weight489.52 g/mol
Exact Mass489.21
IUPAC Nameethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(C(N)N2N=C(c3ccc(OC)c(OC(F)F)c3)C(CC)CC2C=O)cc1
InChIInChI=1S/C25H29F2N3O5/c1-4-15-12-19(14-31)30(23(28)16-6-8-17(9-7-16)24(32)34-5-2)29-22(15)18-10-11-20(33-3)21(13-18)35-25(26)27/h6-11,13-15,19,23,25H,4-5,12,28H2,1-3H3
InChIKeyJFDZRKNASDSSSK-UHFFFAOYSA-N
XLogP4.13
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate (CID 174368985) is ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate is CCOC(=O)c1ccc(C(N)N2N=C(c3ccc(OC)c(OC(F)F)c3)C(CC)CC2C=O)cc1.
What is the InChIKey of ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
The InChIKey is JFDZRKNASDSSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O5/c1-4-15-12-19(14-31)30(23(28)16-6-8-17(9-7-16)24(32)34-5-2)29-22(15)18-10-11-20(33-3)21(13-18)35-25(26)27/h6-11,13-15,19,23,25H,4-5,12,28H2,1-3H3.
What are the key properties of ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate has a molecular weight of 489.52 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate is sourced from PubChem (CID 174368985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).