N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

C25H18F3N7O2 — CID 58243200

IUPACN-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1nccc(Nc2cn3nc(Oc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccc3n2)n1
InChIInChI=1S/C25H18F3N7O2/c1-15-29-11-10-20(30-15)32-21-14-35-22(33-21)8-9-23(34-35)37-19-7-3-6-18(13-19)31-24(36)16-4-2-5-17(12-16)25(26,27)28/h2-14H,1H3,(H,31,36)(H,29,30,32)
InChIKeyZPXXKRVSCPSABB-UHFFFAOYSA-N
MW505.46 g/mol
LogP5.63
Rot. Bonds6

About N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58243200) has the molecular formula C25H18F3N7O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58243200
Molecular FormulaC25H18F3N7O2
Molecular Weight505.46 g/mol
Exact Mass505.15
IUPAC NameN-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1nccc(Nc2cn3nc(Oc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccc3n2)n1
InChIInChI=1S/C25H18F3N7O2/c1-15-29-11-10-20(30-15)32-21-14-35-22(33-21)8-9-23(34-35)37-19-7-3-6-18(13-19)31-24(36)16-4-2-5-17(12-16)25(26,27)28/h2-14H,1H3,(H,31,36)(H,29,30,32)
InChIKeyZPXXKRVSCPSABB-UHFFFAOYSA-N
XLogP5.63
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (CID 58243200) is N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is Cc1nccc(Nc2cn3nc(Oc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccc3n2)n1.
What is the InChIKey of N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZPXXKRVSCPSABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O2/c1-15-29-11-10-20(30-15)32-21-14-35-22(33-21)8-9-23(34-35)37-19-7-3-6-18(13-19)31-24(36)16-4-2-5-17(12-16)25(26,27)28/h2-14H,1H3,(H,31,36)(H,29,30,32).
What are the key properties of N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 505.46 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2-methylpyrimidin-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58243200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).