ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C26H21FN4O5 — CID 58799043

IUPACethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(NC(=O)OCc4ccccc4)cc3F)c2c1C
InChIInChI=1S/C26H21FN4O5/c1-3-34-25(32)20-14-31-23(16(20)2)24(18(12-28)13-29-31)36-22-10-9-19(11-21(22)27)30-26(33)35-15-17-7-5-4-6-8-17/h4-11,13-14H,3,15H2,1-2H3,(H,30,33)
InChIKeyDSWLLRCJLUPAEG-UHFFFAOYSA-N
MW488.48 g/mol
LogP5.37
Rot. Bonds7

About ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 58799043) has the molecular formula C26H21FN4O5 and a molecular weight of 488.48 g/mol. Its IUPAC name is ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID58799043
Molecular FormulaC26H21FN4O5
Molecular Weight488.48 g/mol
Exact Mass488.15
IUPAC Nameethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(NC(=O)OCc4ccccc4)cc3F)c2c1C
InChIInChI=1S/C26H21FN4O5/c1-3-34-25(32)20-14-31-23(16(20)2)24(18(12-28)13-29-31)36-22-10-9-19(11-21(22)27)30-26(33)35-15-17-7-5-4-6-8-17/h4-11,13-14H,3,15H2,1-2H3,(H,30,33)
InChIKeyDSWLLRCJLUPAEG-UHFFFAOYSA-N
XLogP5.37
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 58799043) is ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(NC(=O)OCc4ccccc4)cc3F)c2c1C.
What is the InChIKey of ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is DSWLLRCJLUPAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O5/c1-3-34-25(32)20-14-31-23(16(20)2)24(18(12-28)13-29-31)36-22-10-9-19(11-21(22)27)30-26(33)35-15-17-7-5-4-6-8-17/h4-11,13-14H,3,15H2,1-2H3,(H,30,33).
What are the key properties of ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 488.48 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 58799043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).