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

C19H25F3IN5O2 — CID 118650828

IUPACtert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC(F)(F)F)c1cc(NC2CCCC2)nn2c(I)cnc12
InChIInChI=1S/C19H25F3IN5O2/c1-18(2,3)30-17(29)27(9-8-19(20,21)22)13-10-15(25-12-6-4-5-7-12)26-28-14(23)11-24-16(13)28/h10-12H,4-9H2,1-3H3,(H,25,26)
InChIKeyOMUBJNIHVVNNOZ-UHFFFAOYSA-N
MW539.34 g/mol
LogP5.38
Rot. Bonds5

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

tert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 118650828) has the molecular formula C19H25F3IN5O2 and a molecular weight of 539.34 g/mol. Its IUPAC name is tert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate
PubChem CID118650828
Molecular FormulaC19H25F3IN5O2
Molecular Weight539.34 g/mol
Exact Mass539.10
IUPAC Nametert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC(F)(F)F)c1cc(NC2CCCC2)nn2c(I)cnc12
InChIInChI=1S/C19H25F3IN5O2/c1-18(2,3)30-17(29)27(9-8-19(20,21)22)13-10-15(25-12-6-4-5-7-12)26-28-14(23)11-24-16(13)28/h10-12H,4-9H2,1-3H3,(H,25,26)
InChIKeyOMUBJNIHVVNNOZ-UHFFFAOYSA-N
XLogP5.38
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.34
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate (CID 118650828) is tert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[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)nn2c(I)cnc12.
What is the InChIKey of tert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
The InChIKey is OMUBJNIHVVNNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3IN5O2/c1-18(2,3)30-17(29)27(9-8-19(20,21)22)13-10-15(25-12-6-4-5-7-12)26-28-14(23)11-24-16(13)28/h10-12H,4-9H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate?
tert-butyl N-[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 539.34 g/mol, XLogP of 5.38, 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)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 118650828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).