tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate

C19H26F3N5O2 — CID 118650833

IUPACtert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC(F)(F)F)c1cc(NC2CCCC2)nn2ccnc12
InChIInChI=1S/C19H26F3N5O2/c1-18(2,3)29-17(28)26(10-8-19(20,21)22)14-12-15(24-13-6-4-5-7-13)25-27-11-9-23-16(14)27/h9,11-13H,4-8,10H2,1-3H3,(H,24,25)
InChIKeyVCRKOUPXSMOIQU-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.78
Rot. Bonds5

About tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate

tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 118650833) has the molecular formula C19H26F3N5O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate
PubChem CID118650833
Molecular FormulaC19H26F3N5O2
Molecular Weight413.44 g/mol
Exact Mass413.20
IUPAC Nametert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC(F)(F)F)c1cc(NC2CCCC2)nn2ccnc12
InChIInChI=1S/C19H26F3N5O2/c1-18(2,3)29-17(28)26(10-8-19(20,21)22)14-12-15(24-13-6-4-5-7-13)25-27-11-9-23-16(14)27/h9,11-13H,4-8,10H2,1-3H3,(H,24,25)
InChIKeyVCRKOUPXSMOIQU-UHFFFAOYSA-N
XLogP4.78
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate (CID 118650833) is tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate is CC(C)(C)OC(=O)N(CCC(F)(F)F)c1cc(NC2CCCC2)nn2ccnc12.
What is the InChIKey of tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
The InChIKey is VCRKOUPXSMOIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O2/c1-18(2,3)29-17(28)26(10-8-19(20,21)22)14-12-15(24-13-6-4-5-7-13)25-27-11-9-23-16(14)27/h9,11-13H,4-8,10H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 413.44 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 118650833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).