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

C21H30F3N5O2 — CID 123250050

IUPACtert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate
SMILESCCc1cnc2c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(NC3CCCC3)nn12
InChIInChI=1S/C21H30F3N5O2/c1-5-15-13-25-18-16(12-17(27-29(15)18)26-14-8-6-7-9-14)28(11-10-21(22,23)24)19(30)31-20(2,3)4/h12-14H,5-11H2,1-4H3,(H,26,27)
InChIKeySSTOVVWPVPUCOD-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.34
Rot. Bonds6

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

tert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 123250050) has the molecular formula C21H30F3N5O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is tert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate
PubChem CID123250050
Molecular FormulaC21H30F3N5O2
Molecular Weight441.50 g/mol
Exact Mass441.24
IUPAC Nametert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate
SMILESCCc1cnc2c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(NC3CCCC3)nn12
InChIInChI=1S/C21H30F3N5O2/c1-5-15-13-25-18-16(12-17(27-29(15)18)26-14-8-6-7-9-14)28(11-10-21(22,23)24)19(30)31-20(2,3)4/h12-14H,5-11H2,1-4H3,(H,26,27)
InChIKeySSTOVVWPVPUCOD-UHFFFAOYSA-N
XLogP5.34
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.34
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)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate (CID 123250050) is tert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate is CCc1cnc2c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(NC3CCCC3)nn12.
What is the InChIKey of tert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
The InChIKey is SSTOVVWPVPUCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O2/c1-5-15-13-25-18-16(12-17(27-29(15)18)26-14-8-6-7-9-14)28(11-10-21(22,23)24)19(30)31-20(2,3)4/h12-14H,5-11H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
tert-butyl N-[6-(cyclopentylamino)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 441.50 g/mol, XLogP of 5.34, 6 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)-3-ethylimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 123250050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).