N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

C23H18F2N4O3S — CID 78427245

IUPACN-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(Nc2ccc3ncc(-c4cc5c(OC)cccc5s4)n3n2)ccc1OC(F)F
InChIInChI=1S/C23H18F2N4O3S/c1-30-16-4-3-5-19-14(16)11-20(33-19)15-12-26-22-9-8-21(28-29(15)22)27-13-6-7-17(32-23(24)25)18(10-13)31-2/h3-12,23H,1-2H3,(H,27,28)
InChIKeyCCDQSBZJETWTDL-UHFFFAOYSA-N
MW468.49 g/mol
LogP5.97
Rot. Bonds7

About N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 78427245) has the molecular formula C23H18F2N4O3S and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID78427245
Molecular FormulaC23H18F2N4O3S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(Nc2ccc3ncc(-c4cc5c(OC)cccc5s4)n3n2)ccc1OC(F)F
InChIInChI=1S/C23H18F2N4O3S/c1-30-16-4-3-5-19-14(16)11-20(33-19)15-12-26-22-9-8-21(28-29(15)22)27-13-6-7-17(32-23(24)25)18(10-13)31-2/h3-12,23H,1-2H3,(H,27,28)
InChIKeyCCDQSBZJETWTDL-UHFFFAOYSA-N
XLogP5.97
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 15993376
N-(3,4-Dimethoxyphenyl)-2-({2-phenylimidazo[1,2-B]pyridazin-6-YL}sulfanyl)acetamide
CID 16030946
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 16020402
3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine
CID 134805691
N-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-amine
CID 134805696
N-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-amine
CID 134808753
3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857915
3-(3,4-Dimethoxy-phenyl)-6-(2-thienyl)imidazo [1,2-b]pyridazine
CID 126673112
2-Methoxy-4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenol
CID 135961526
N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenyl)imidazo[1,2-b]pyridazin-3-amine
CID 134809356
N,6-bis(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-3-amine
CID 134805362
N-(3,4-dimethoxyphenyl)-6-phenylimidazo[1,2-b]pyridazin-3-amine
CID 134807022

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 78427245) is N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is COc1cc(Nc2ccc3ncc(-c4cc5c(OC)cccc5s4)n3n2)ccc1OC(F)F.
What is the InChIKey of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is CCDQSBZJETWTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3S/c1-30-16-4-3-5-19-14(16)11-20(33-19)15-12-26-22-9-8-21(28-29(15)22)27-13-6-7-17(32-23(24)25)18(10-13)31-2/h3-12,23H,1-2H3,(H,27,28).
What are the key properties of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 468.49 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 78427245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).