N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

C23H18F2N4O3S — CID 90388590

IUPACN-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(Nc2ccc3ncc(-c4cc5cccc(OC)c5s4)n3n2)ccc1OC(F)F
InChIInChI=1S/C23H18F2N4O3S/c1-30-17-5-3-4-13-10-19(33-22(13)17)15-12-26-21-9-8-20(28-29(15)21)27-14-6-7-16(32-23(24)25)18(11-14)31-2/h3-12,23H,1-2H3,(H,27,28)
InChIKeyRNEMCQQINILZDN-UHFFFAOYSA-N
MW468.49 g/mol
LogP5.97
Rot. Bonds7

About N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90388590) has the molecular formula C23H18F2N4O3S and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90388590
Molecular FormulaC23H18F2N4O3S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(Nc2ccc3ncc(-c4cc5cccc(OC)c5s4)n3n2)ccc1OC(F)F
InChIInChI=1S/C23H18F2N4O3S/c1-30-17-5-3-4-13-10-19(33-22(13)17)15-12-26-21-9-8-20(28-29(15)21)27-14-6-7-16(32-23(24)25)18(11-14)31-2/h3-12,23H,1-2H3,(H,27,28)
InChIKeyRNEMCQQINILZDN-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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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 90388590) is N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is COc1cc(Nc2ccc3ncc(-c4cc5cccc(OC)c5s4)n3n2)ccc1OC(F)F.
What is the InChIKey of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is RNEMCQQINILZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3S/c1-30-17-5-3-4-13-10-19(33-22(13)17)15-12-26-21-9-8-20(28-29(15)21)27-14-6-7-16(32-23(24)25)18(11-14)31-2/h3-12,23H,1-2H3,(H,27,28).
What are the key properties of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(7-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-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90388590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).