tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate

C26H25FN4O4 — CID 157094634

IUPACtert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate
SMILESCc1ccc(Oc2ccc3nc(NC(=O)OC(C)(C)C)cn3n2)cc1CC(=O)c1cccc(F)c1
InChIInChI=1S/C26H25FN4O4/c1-16-8-9-20(13-18(16)14-21(32)17-6-5-7-19(27)12-17)34-24-11-10-23-28-22(15-31(23)30-24)29-25(33)35-26(2,3)4/h5-13,15H,14H2,1-4H3,(H,29,33)
InChIKeyHGLJKMSJMVXMPC-UHFFFAOYSA-N
MW476.51 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate

tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate (PubChem CID 157094634) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate
PubChem CID157094634
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Nametert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate
SMILESCc1ccc(Oc2ccc3nc(NC(=O)OC(C)(C)C)cn3n2)cc1CC(=O)c1cccc(F)c1
InChIInChI=1S/C26H25FN4O4/c1-16-8-9-20(13-18(16)14-21(32)17-6-5-7-19(27)12-17)34-24-11-10-23-28-22(15-31(23)30-24)29-25(33)35-26(2,3)4/h5-13,15H,14H2,1-4H3,(H,29,33)
InChIKeyHGLJKMSJMVXMPC-UHFFFAOYSA-N
XLogP5.74
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate (CID 157094634) is tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate is Cc1ccc(Oc2ccc3nc(NC(=O)OC(C)(C)C)cn3n2)cc1CC(=O)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate?
The InChIKey is HGLJKMSJMVXMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-16-8-9-20(13-18(16)14-21(32)17-6-5-7-19(27)12-17)34-24-11-10-23-28-22(15-31(23)30-24)29-25(33)35-26(2,3)4/h5-13,15H,14H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate?
tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate has a molecular weight of 476.51 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[3-[2-(3-fluorophenyl)-2-oxoethyl]-4-methylphenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate is sourced from PubChem (CID 157094634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).