tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate

C40H42FN7O4S — CID 58046371

IUPACtert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4c(-c5ccc(F)cc5)nc5ccc(N6CCC7(CCCN(C(=O)OC(C)(C)C)C7)CC6)nn45)ccnc32)cc1
InChIInChI=1S/C40H42FN7O4S/c1-27-6-12-30(13-7-27)53(50,51)47-23-17-32-31(16-21-42-37(32)47)36-35(28-8-10-29(41)11-9-28)43-33-14-15-34(44-48(33)36)45-24-19-40(20-25-45)18-5-22-46(26-40)38(49)52-39(2,3)4/h6-17,21,23H,5,18-20,22,24-26H2,1-4H3
InChIKeyXEILMDKZRMHXFM-UHFFFAOYSA-N
MW735.89 g/mol
LogP7.72
Rot. Bonds5

About tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate

tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate (PubChem CID 58046371) has the molecular formula C40H42FN7O4S and a molecular weight of 735.89 g/mol. Its IUPAC name is tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
PubChem CID58046371
Molecular FormulaC40H42FN7O4S
Molecular Weight735.89 g/mol
Exact Mass735.30
IUPAC Nametert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4c(-c5ccc(F)cc5)nc5ccc(N6CCC7(CCCN(C(=O)OC(C)(C)C)C7)CC6)nn45)ccnc32)cc1
InChIInChI=1S/C40H42FN7O4S/c1-27-6-12-30(13-7-27)53(50,51)47-23-17-32-31(16-21-42-37(32)47)36-35(28-8-10-29(41)11-9-28)43-33-14-15-34(44-48(33)36)45-24-19-40(20-25-45)18-5-22-46(26-40)38(49)52-39(2,3)4/h6-17,21,23H,5,18-20,22,24-26H2,1-4H3
InChIKeyXEILMDKZRMHXFM-UHFFFAOYSA-N
XLogP7.72
TPSA114.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
The IUPAC name of tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate (CID 58046371) is tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
The canonical SMILES for tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4c(-c5ccc(F)cc5)nc5ccc(N6CCC7(CCCN(C(=O)OC(C)(C)C)C7)CC6)nn45)ccnc32)cc1.
What is the InChIKey of tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
The InChIKey is XEILMDKZRMHXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN7O4S/c1-27-6-12-30(13-7-27)53(50,51)47-23-17-32-31(16-21-42-37(32)47)36-35(28-8-10-29(41)11-9-28)43-33-14-15-34(44-48(33)36)45-24-19-40(20-25-45)18-5-22-46(26-40)38(49)52-39(2,3)4/h6-17,21,23H,5,18-20,22,24-26H2,1-4H3.
What are the key properties of tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?
tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate has a molecular weight of 735.89 g/mol, XLogP of 7.72, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate is sourced from PubChem (CID 58046371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).