1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

C16H16ClF3N8 — CID 157049301

IUPAC1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESFC(F)(F)c1nccc(NC2CCC(Nc3ccc4nnc(Cl)n4n3)CC2)n1
InChIInChI=1S/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24)
InChIKeyONWCUJRODWUZTD-UHFFFAOYSA-N
MW412.81 g/mol
LogP3.42
Rot. Bonds4

About 1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 157049301) has the molecular formula C16H16ClF3N8 and a molecular weight of 412.81 g/mol. Its IUPAC name is 1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID157049301
Molecular FormulaC16H16ClF3N8
Molecular Weight412.81 g/mol
Exact Mass412.11
IUPAC Name1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESFC(F)(F)c1nccc(NC2CCC(Nc3ccc4nnc(Cl)n4n3)CC2)n1
InChIInChI=1S/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24)
InChIKeyONWCUJRODWUZTD-UHFFFAOYSA-N
XLogP3.42
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

N4-[3-[2-(isopentylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
CID 53357829
1-N-(3-chloroimidazo[1,2-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 168288759
1-N-(3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 168292164
4-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-methyl-1-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 168295260
1-N-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 168269456
1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-methyl-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 168271929
3-chloro-N-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 168272903
1-N-(3-bromo-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 168277892
cis-(1S,3R)-1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclopentane-1,3-diamine
CID 168278747
4-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-N-[2-(trifluoromethyl)-4-pyridinyl]cyclohexane-1,4-diamine
CID 168279651
1-N-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 168285988
1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]bicyclo[2.2.2]octane-1,4-diamine
CID 168288933

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 157049301) is 1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine is FC(F)(F)c1nccc(NC2CCC(Nc3ccc4nnc(Cl)n4n3)CC2)n1.
What is the InChIKey of 1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is ONWCUJRODWUZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24).
What are the key properties of 1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 412.81 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-N-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 157049301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).