[3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol

C28H29F4N5O2 — CID 123206264

IUPAC[3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol
SMILESCOc1c(F)cccc1C(O)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(CNC4CC4)c(C)c3)n2n1
InChIInChI=1S/C28H29F4N5O2/c1-16-12-17(6-7-18(16)14-34-19-8-9-19)24-15-35-27-23(33-11-10-28(30,31)32)13-22(36-37(24)27)25(38)20-4-3-5-21(29)26(20)39-2/h3-7,12-13,15,19,25,33-34,38H,8-11,14H2,1-2H3
InChIKeyXNCQLCBEBHRUGU-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.55
Rot. Bonds10

About [3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol

[3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol (PubChem CID 123206264) has the molecular formula C28H29F4N5O2 and a molecular weight of 543.57 g/mol. Its IUPAC name is [3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol.

Molecular Properties

Compound Name[3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol
PubChem CID123206264
Molecular FormulaC28H29F4N5O2
Molecular Weight543.57 g/mol
Exact Mass543.23
IUPAC Name[3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol
SMILESCOc1c(F)cccc1C(O)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(CNC4CC4)c(C)c3)n2n1
InChIInChI=1S/C28H29F4N5O2/c1-16-12-17(6-7-18(16)14-34-19-8-9-19)24-15-35-27-23(33-11-10-28(30,31)32)13-22(36-37(24)27)25(38)20-4-3-5-21(29)26(20)39-2/h3-7,12-13,15,19,25,33-34,38H,8-11,14H2,1-2H3
InChIKeyXNCQLCBEBHRUGU-UHFFFAOYSA-N
XLogP5.55
TPSA83.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
N-cyclopropyl-4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71737500
4-(3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyrazin-3-yl)-4-methoxyphenyl)-2-methylbut-3-yn-2-ol
CID 11697791
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
N-cyclopropyl-4-{6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71735601
N-cyclopropyl-4-[6-[difluoro-(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71737356
(RS)-N-Cyclopropyl-4-{6-[(3-fluoro-2-hydroxyphenyl)(hydroxy)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737357
3-(5-(3-amino-3-methylbutyl)-2-methoxyphenyl)-N-(2,4-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-amine
CID 44406270
4-(3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyrazin-3-yl)-4-methoxyphenyl)-2-methylbutan-2-ol
CID 44406271
4-[6-(2-Methoxyphenyl) imidazo[1,2-3]pyridazin-3-yl]phenyl] methanol
CID 126672930
4-((3-(3-(Trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexanol
CID 24996072

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol?
The IUPAC name of [3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol (CID 123206264) is [3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol.
What is the SMILES notation for [3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol?
The canonical SMILES for [3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol is COc1c(F)cccc1C(O)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(CNC4CC4)c(C)c3)n2n1.
What is the InChIKey of [3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol?
The InChIKey is XNCQLCBEBHRUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O2/c1-16-12-17(6-7-18(16)14-34-19-8-9-19)24-15-35-27-23(33-11-10-28(30,31)32)13-22(36-37(24)27)25(38)20-4-3-5-21(29)26(20)39-2/h3-7,12-13,15,19,25,33-34,38H,8-11,14H2,1-2H3.
What are the key properties of [3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol?
[3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol has a molecular weight of 543.57 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]-(3-fluoro-2-methoxyphenyl)methanol is sourced from PubChem (CID 123206264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).