tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate

C21H30F3N5O3 — CID 66604143

IUPACtert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCOCC1)c1cc(NC(C)(C)C(F)(F)F)nn2ccnc12
InChIInChI=1S/C21H30F3N5O3/c1-19(2,3)32-18(30)28(13-14-6-10-31-11-7-14)15-12-16(26-20(4,5)21(22,23)24)27-29-9-8-25-17(15)29/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H,26,27)
InChIKeyJGHQMBRIDQMSNM-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate

tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate (PubChem CID 66604143) has the molecular formula C21H30F3N5O3 and a molecular weight of 457.50 g/mol. Its IUPAC name is tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate
PubChem CID66604143
Molecular FormulaC21H30F3N5O3
Molecular Weight457.50 g/mol
Exact Mass457.23
IUPAC Nametert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCOCC1)c1cc(NC(C)(C)C(F)(F)F)nn2ccnc12
InChIInChI=1S/C21H30F3N5O3/c1-19(2,3)32-18(30)28(13-14-6-10-31-11-7-14)15-12-16(26-20(4,5)21(22,23)24)27-29-9-8-25-17(15)29/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H,26,27)
InChIKeyJGHQMBRIDQMSNM-UHFFFAOYSA-N
XLogP4.65
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate?
The IUPAC name of tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate (CID 66604143) is tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate is CC(C)(C)OC(=O)N(CC1CCOCC1)c1cc(NC(C)(C)C(F)(F)F)nn2ccnc12.
What is the InChIKey of tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate?
The InChIKey is JGHQMBRIDQMSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O3/c1-19(2,3)32-18(30)28(13-14-6-10-31-11-7-14)15-12-16(26-20(4,5)21(22,23)24)27-29-9-8-25-17(15)29/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H,26,27).
What are the key properties of tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate?
tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate has a molecular weight of 457.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(oxan-4-ylmethyl)-N-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamate is sourced from PubChem (CID 66604143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).