N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide

C27H28FN5O3 — CID 66692112

IUPACN-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CC2)ccc1-c1cnc2c(NCC(C)(C)O)cc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C27H28FN5O3/c1-27(2,35)15-30-22-13-21(16-4-7-18(28)8-5-16)32-33-23(14-29-25(22)33)20-11-6-17(12-24(20)36-3)26(34)31-19-9-10-19/h4-8,11-14,19,30,35H,9-10,15H2,1-3H3,(H,31,34)
InChIKeyJZTXJUABQDUWIL-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.29
Rot. Bonds8

About N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide

N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide (PubChem CID 66692112) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide
PubChem CID66692112
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC NameN-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CC2)ccc1-c1cnc2c(NCC(C)(C)O)cc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C27H28FN5O3/c1-27(2,35)15-30-22-13-21(16-4-7-18(28)8-5-16)32-33-23(14-29-25(22)33)20-11-6-17(12-24(20)36-3)26(34)31-19-9-10-19/h4-8,11-14,19,30,35H,9-10,15H2,1-3H3,(H,31,34)
InChIKeyJZTXJUABQDUWIL-UHFFFAOYSA-N
XLogP4.29
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide (CID 66692112) is N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CC2)ccc1-c1cnc2c(NCC(C)(C)O)cc(-c3ccc(F)cc3)nn12.
What is the InChIKey of N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide?
The InChIKey is JZTXJUABQDUWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-27(2,35)15-30-22-13-21(16-4-7-18(28)8-5-16)32-33-23(14-29-25(22)33)20-11-6-17(12-24(20)36-3)26(34)31-19-9-10-19/h4-8,11-14,19,30,35H,9-10,15H2,1-3H3,(H,31,34).
What are the key properties of N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide?
N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide has a molecular weight of 489.55 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 66692112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).