N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

C40H43F6N9O4S — CID 162153833

IUPACN-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESCS(=O)(=O)CC1CCC(Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.NC1CCC(Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C21H23F3N4O3S.C19H20F3N5O/c1-32(29,30)13-14-5-7-16(8-6-14)26-19-9-10-20-25-12-18(28(20)27-19)15-3-2-4-17(11-15)31-21(22,23)24;20-19(21,22)28-15-3-1-2-12(10-15)16-11-24-18-9-8-17(26-27(16)18)25-14-6-4-13(23)5-7-14/h2-4,9-12,14,16H,5-8,13H2,1H3,(H,26,27);1-3,8-11,13-14H,4-7,23H2,(H,25,26)
InChIKeyZLOFIIJXSGHWFQ-UHFFFAOYSA-N
MW859.90 g/mol
LogP8.29
Rot. Bonds10

About N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (PubChem CID 162153833) has the molecular formula C40H43F6N9O4S and a molecular weight of 859.90 g/mol. Its IUPAC name is N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound NameN-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
PubChem CID162153833
Molecular FormulaC40H43F6N9O4S
Molecular Weight859.90 g/mol
Exact Mass859.31
IUPAC NameN-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESCS(=O)(=O)CC1CCC(Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.NC1CCC(Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C21H23F3N4O3S.C19H20F3N5O/c1-32(29,30)13-14-5-7-16(8-6-14)26-19-9-10-20-25-12-18(28(20)27-19)15-3-2-4-17(11-15)31-21(22,23)24;20-19(21,22)28-15-3-1-2-12(10-15)16-11-24-18-9-8-17(26-27(16)18)25-14-6-4-13(23)5-7-14/h2-4,9-12,14,16H,5-8,13H2,1H3,(H,26,27);1-3,8-11,13-14H,4-7,23H2,(H,25,26)
InChIKeyZLOFIIJXSGHWFQ-UHFFFAOYSA-N
XLogP8.29
TPSA163.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.90
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
N-((1-ethylpiperidin-4-yl)methyl)-3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 25025645
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 44530413
N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 57399976
SGI-1776 sulfate
CID 57402077
N-(piperidin-4-ylmethyl)-3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 57403491
N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 57399974
N-((tetrahydro-2H-thiopyran-4-yl)methyl)-3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 66598066
N-((4,4-difluorocyclohexyl)methyl)-3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 66598078
trans-N1-(3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-yl)cyclohexane-1,4-diamine
CID 66598111
N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 66598170
N-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 66603848

Frequently Asked Questions

What is the IUPAC name of N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The IUPAC name of N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (CID 162153833) is N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The canonical SMILES for N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is CS(=O)(=O)CC1CCC(Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.NC1CCC(Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.
What is the InChIKey of N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The InChIKey is ZLOFIIJXSGHWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S.C19H20F3N5O/c1-32(29,30)13-14-5-7-16(8-6-14)26-19-9-10-20-25-12-18(28(20)27-19)15-3-2-4-17(11-15)31-21(22,23)24;20-19(21,22)28-15-3-1-2-12(10-15)16-11-24-18-9-8-17(26-27(16)18)25-14-6-4-13(23)5-7-14/h2-4,9-12,14,16H,5-8,13H2,1H3,(H,26,27);1-3,8-11,13-14H,4-7,23H2,(H,25,26).
What are the key properties of N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine has a molecular weight of 859.90 g/mol, XLogP of 8.29, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylsulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 162153833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).