[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid

C15H17F3IN5O2 — CID 66691224

IUPAC[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid
SMILESO=C(O)N(CCC(F)(F)F)c1cc(NC2CCCC2)nn2c(I)cnc12
InChIInChI=1S/C15H17F3IN5O2/c16-15(17,18)5-6-23(14(25)26)10-7-12(21-9-3-1-2-4-9)22-24-11(19)8-20-13(10)24/h7-9H,1-6H2,(H,21,22)(H,25,26)
InChIKeyUMHYDIIZMIUAER-UHFFFAOYSA-N
MW483.23 g/mol
LogP4.13
Rot. Bonds5

About [6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid

[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid (PubChem CID 66691224) has the molecular formula C15H17F3IN5O2 and a molecular weight of 483.23 g/mol. Its IUPAC name is [6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid.

Molecular Properties

Compound Name[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid
PubChem CID66691224
Molecular FormulaC15H17F3IN5O2
Molecular Weight483.23 g/mol
Exact Mass483.04
IUPAC Name[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid
SMILESO=C(O)N(CCC(F)(F)F)c1cc(NC2CCCC2)nn2c(I)cnc12
InChIInChI=1S/C15H17F3IN5O2/c16-15(17,18)5-6-23(14(25)26)10-7-12(21-9-3-1-2-4-9)22-24-11(19)8-20-13(10)24/h7-9H,1-6H2,(H,21,22)(H,25,26)
InChIKeyUMHYDIIZMIUAER-UHFFFAOYSA-N
XLogP4.13
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.23
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid?
The IUPAC name of [6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid (CID 66691224) is [6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid.
What is the SMILES notation for [6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid?
The canonical SMILES for [6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid is O=C(O)N(CCC(F)(F)F)c1cc(NC2CCCC2)nn2c(I)cnc12.
What is the InChIKey of [6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid?
The InChIKey is UMHYDIIZMIUAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3IN5O2/c16-15(17,18)5-6-23(14(25)26)10-7-12(21-9-3-1-2-4-9)22-24-11(19)8-20-13(10)24/h7-9H,1-6H2,(H,21,22)(H,25,26).
What are the key properties of [6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid?
[6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid has a molecular weight of 483.23 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclopentylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-(3,3,3-trifluoropropyl)carbamic acid is sourced from PubChem (CID 66691224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).