ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate

C29H30F2N2O2 — CID 141095727

IUPACethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate
SMILESCCCCC(C(=O)OCC)c1c(-c2ccc(F)cc2)nn2c(CC)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C29H30F2N2O2/c1-4-7-8-24(29(34)35-6-3)27-26(19-9-13-21(30)14-10-19)25-18-17-23(5-2)33(25)32-28(27)20-11-15-22(31)16-12-20/h9-18,24H,4-8H2,1-3H3
InChIKeyANNIBCGSGLWCLC-UHFFFAOYSA-N
MW476.57 g/mol
LogP7.35
Rot. Bonds9

About ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate

ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate (PubChem CID 141095727) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate.

Molecular Properties

Compound Nameethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate
PubChem CID141095727
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Nameethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate
SMILESCCCCC(C(=O)OCC)c1c(-c2ccc(F)cc2)nn2c(CC)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C29H30F2N2O2/c1-4-7-8-24(29(34)35-6-3)27-26(19-9-13-21(30)14-10-19)25-18-17-23(5-2)33(25)32-28(27)20-11-15-22(31)16-12-20/h9-18,24H,4-8H2,1-3H3
InChIKeyANNIBCGSGLWCLC-UHFFFAOYSA-N
XLogP7.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate with MolForge

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Related Compounds

[7-ethyl-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol
CID 54232251
ethyl 5-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 68802064
ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 87581063
ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 54289817
ethyl (2R)-2-(4-aminophenyl)hexanoate
CID 124565457
ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde
CID 88510440
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
ethyl 8-(4-fluorophenyl)-4-methyl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035682
ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68804183
3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
CID 169449758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate?
The IUPAC name of ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate (CID 141095727) is ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate.
What is the SMILES notation for ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate?
The canonical SMILES for ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate is CCCCC(C(=O)OCC)c1c(-c2ccc(F)cc2)nn2c(CC)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate?
The InChIKey is ANNIBCGSGLWCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c1-4-7-8-24(29(34)35-6-3)27-26(19-9-13-21(30)14-10-19)25-18-17-23(5-2)33(25)32-28(27)20-11-15-22(31)16-12-20/h9-18,24H,4-8H2,1-3H3.
What are the key properties of ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate?
ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate has a molecular weight of 476.57 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-ethyl-2,4-bis(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]hexanoate is sourced from PubChem (CID 141095727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).