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

C27H28FN5O3S — CID 66691750

IUPACN-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-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(Sc3cccc(F)c3)nn12
InChIInChI=1S/C27H28FN5O3S/c1-27(2,35)15-30-21-13-24(37-19-6-4-5-17(28)12-19)32-33-22(14-29-25(21)33)20-10-7-16(11-23(20)36-3)26(34)31-18-8-9-18/h4-7,10-14,18,30,35H,8-9,15H2,1-3H3,(H,31,34)
InChIKeyDPTJGSZOGMYGQP-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.77
Rot. Bonds9

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

N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide (PubChem CID 66691750) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide
PubChem CID66691750
Molecular FormulaC27H28FN5O3S
Molecular Weight521.62 g/mol
Exact Mass521.19
IUPAC NameN-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-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(Sc3cccc(F)c3)nn12
InChIInChI=1S/C27H28FN5O3S/c1-27(2,35)15-30-21-13-24(37-19-6-4-5-17(28)12-19)32-33-22(14-29-25(21)33)20-10-7-16(11-23(20)36-3)26(34)31-18-8-9-18/h4-7,10-14,18,30,35H,8-9,15H2,1-3H3,(H,31,34)
InChIKeyDPTJGSZOGMYGQP-UHFFFAOYSA-N
XLogP4.77
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide (CID 66691750) is N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-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-(3-fluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-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(Sc3cccc(F)c3)nn12.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide?
The InChIKey is DPTJGSZOGMYGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-27(2,35)15-30-21-13-24(37-19-6-4-5-17(28)12-19)32-33-22(14-29-25(21)33)20-10-7-16(11-23(20)36-3)26(34)31-18-8-9-18/h4-7,10-14,18,30,35H,8-9,15H2,1-3H3,(H,31,34).
What are the key properties of N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide?
N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide has a molecular weight of 521.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3-fluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 66691750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).