9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate

C25H19ClN4O2 — CID 170460968

IUPAC9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnc2ccc(Cl)nn12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19ClN4O2/c26-23-12-13-24-28-15-17(30(24)29-23)7-5-6-14-27-25(31)32-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-13,15,22H,6,14,16H2,(H,27,31)
InChIKeyXILPZFUJLUFCCN-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.66
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate (PubChem CID 170460968) has the molecular formula C25H19ClN4O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate
PubChem CID170460968
Molecular FormulaC25H19ClN4O2
Molecular Weight442.91 g/mol
Exact Mass442.12
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnc2ccc(Cl)nn12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19ClN4O2/c26-23-12-13-24-28-15-17(30(24)29-23)7-5-6-14-27-25(31)32-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-13,15,22H,6,14,16H2,(H,27,31)
InChIKeyXILPZFUJLUFCCN-UHFFFAOYSA-N
XLogP4.66
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate
CID 170462760
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375
9H-fluoren-9-ylmethyl N-[4-(6-chloropyridazin-3-yl)but-3-ynyl]carbamate
CID 170461778
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-fluoro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460473
9H-fluoren-9-ylmethyl N-[4-(6-acetyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170460841
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate
CID 170460691
2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170461150
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
CID 170461801
9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate
CID 170460123

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate (CID 170460968) is 9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cnc2ccc(Cl)nn12)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate?
The InChIKey is XILPZFUJLUFCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2/c26-23-12-13-24-28-15-17(30(24)29-23)7-5-6-14-27-25(31)32-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-13,15,22H,6,14,16H2,(H,27,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate has a molecular weight of 442.91 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).