[2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid

C15H19FN4O3 — CID 146470061

IUPAC[2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCCCCc1cn2nc(OCC(=CF)CNC(=O)O)ccc2n1
InChIInChI=1S/C15H19FN4O3/c1-2-3-4-12-9-20-13(18-12)5-6-14(19-20)23-10-11(7-16)8-17-15(21)22/h5-7,9,17H,2-4,8,10H2,1H3,(H,21,22)
InChIKeyGTJFYMWYFJHDPP-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.57
Rot. Bonds8

About [2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid

[2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 146470061) has the molecular formula C15H19FN4O3 and a molecular weight of 322.34 g/mol. Its IUPAC name is [2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID146470061
Molecular FormulaC15H19FN4O3
Molecular Weight322.34 g/mol
Exact Mass322.14
IUPAC Name[2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCCCCc1cn2nc(OCC(=CF)CNC(=O)O)ccc2n1
InChIInChI=1S/C15H19FN4O3/c1-2-3-4-12-9-20-13(18-12)5-6-14(19-20)23-10-11(7-16)8-17-15(21)22/h5-7,9,17H,2-4,8,10H2,1H3,(H,21,22)
InChIKeyGTJFYMWYFJHDPP-UHFFFAOYSA-N
XLogP2.57
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid (CID 146470061) is [2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid is CCCCc1cn2nc(OCC(=CF)CNC(=O)O)ccc2n1.
What is the InChIKey of [2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is GTJFYMWYFJHDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O3/c1-2-3-4-12-9-20-13(18-12)5-6-14(19-20)23-10-11(7-16)8-17-15(21)22/h5-7,9,17H,2-4,8,10H2,1H3,(H,21,22).
What are the key properties of [2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
[2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 322.34 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 146470061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).