ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate

C25H25F3N4O6 — CID 138585302

IUPACethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate
SMILESCCOC(=O)COCCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)c1=O
InChIInChI=1S/C25H25F3N4O6/c1-2-37-21(33)15-36-14-13-31-12-4-7-20(24(31)35)29-22-18-5-3-6-19(18)23(34)32(30-22)16-8-10-17(11-9-16)38-25(26,27)28/h4,7-12H,2-3,5-6,13-15H2,1H3,(H,29,30)
InChIKeySWKNFJFWCYTIDO-UHFFFAOYSA-N
MW534.49 g/mol
LogP3.10
Rot. Bonds10

About ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate

ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate (PubChem CID 138585302) has the molecular formula C25H25F3N4O6 and a molecular weight of 534.49 g/mol. Its IUPAC name is ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate
PubChem CID138585302
Molecular FormulaC25H25F3N4O6
Molecular Weight534.49 g/mol
Exact Mass534.17
IUPAC Nameethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate
SMILESCCOC(=O)COCCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)c1=O
InChIInChI=1S/C25H25F3N4O6/c1-2-37-21(33)15-36-14-13-31-12-4-7-20(24(31)35)29-22-18-5-3-6-19(18)23(34)32(30-22)16-8-10-17(11-9-16)38-25(26,27)28/h4,7-12H,2-3,5-6,13-15H2,1H3,(H,29,30)
InChIKeySWKNFJFWCYTIDO-UHFFFAOYSA-N
XLogP3.10
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate (CID 138585302) is ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate is CCOC(=O)COCCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)c1=O.
What is the InChIKey of ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate?
The InChIKey is SWKNFJFWCYTIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O6/c1-2-37-21(33)15-36-14-13-31-12-4-7-20(24(31)35)29-22-18-5-3-6-19(18)23(34)32(30-22)16-8-10-17(11-9-16)38-25(26,27)28/h4,7-12H,2-3,5-6,13-15H2,1H3,(H,29,30).
What are the key properties of ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate?
ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate has a molecular weight of 534.49 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetate is sourced from PubChem (CID 138585302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).