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

C25H27F2N3O6 — CID 174367386

IUPACmethyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate
SMILESCCC1CC(C=O)N(C(N)c2ccc(C(=O)C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C25H27F2N3O6/c1-4-14-11-18(13-31)30(23(28)16-7-5-15(6-8-16)22(32)24(33)35-3)29-21(14)17-9-10-19(34-2)20(12-17)36-25(26)27/h5-10,12-14,18,23,25H,4,11,28H2,1-3H3
InChIKeyFQBPAEJZBPNQTM-UHFFFAOYSA-N
MW503.50 g/mol
LogP3.31
Rot. Bonds10

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

methyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate (PubChem CID 174367386) has the molecular formula C25H27F2N3O6 and a molecular weight of 503.50 g/mol. Its IUPAC name is methyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate
PubChem CID174367386
Molecular FormulaC25H27F2N3O6
Molecular Weight503.50 g/mol
Exact Mass503.19
IUPAC Namemethyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate
SMILESCCC1CC(C=O)N(C(N)c2ccc(C(=O)C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C25H27F2N3O6/c1-4-14-11-18(13-31)30(23(28)16-7-5-15(6-8-16)22(32)24(33)35-3)29-21(14)17-9-10-19(34-2)20(12-17)36-25(26)27/h5-10,12-14,18,23,25H,4,11,28H2,1-3H3
InChIKeyFQBPAEJZBPNQTM-UHFFFAOYSA-N
XLogP3.31
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate (CID 174367386) is methyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate is CCC1CC(C=O)N(C(N)c2ccc(C(=O)C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of methyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate?
The InChIKey is FQBPAEJZBPNQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O6/c1-4-14-11-18(13-31)30(23(28)16-7-5-15(6-8-16)22(32)24(33)35-3)29-21(14)17-9-10-19(34-2)20(12-17)36-25(26)27/h5-10,12-14,18,23,25H,4,11,28H2,1-3H3.
What are the key properties of methyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate?
methyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate has a molecular weight of 503.50 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[amino-[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 174367386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).