N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine

C16H17F3N4 — CID 153358163

IUPACN-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESC=C1NN=CC(N2Cc3ccccc3C2CNC)=C1C(F)(F)F
InChIInChI=1S/C16H17F3N4/c1-10-15(16(17,18)19)14(8-21-22-10)23-9-11-5-3-4-6-12(11)13(23)7-20-2/h3-6,8,13,20,22H,1,7,9H2,2H3
InChIKeyCZWSKHNUMXTMSP-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.68
Rot. Bonds3

About N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine

N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 153358163) has the molecular formula C16H17F3N4 and a molecular weight of 322.33 g/mol. Its IUPAC name is N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID153358163
Molecular FormulaC16H17F3N4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC NameN-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESC=C1NN=CC(N2Cc3ccccc3C2CNC)=C1C(F)(F)F
InChIInChI=1S/C16H17F3N4/c1-10-15(16(17,18)19)14(8-21-22-10)23-9-11-5-3-4-6-12(11)13(23)7-20-2/h3-6,8,13,20,22H,1,7,9H2,2H3
InChIKeyCZWSKHNUMXTMSP-UHFFFAOYSA-N
XLogP2.68
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine (CID 153358163) is N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine is C=C1NN=CC(N2Cc3ccccc3C2CNC)=C1C(F)(F)F.
What is the InChIKey of N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is CZWSKHNUMXTMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4/c1-10-15(16(17,18)19)14(8-21-22-10)23-9-11-5-3-4-6-12(11)13(23)7-20-2/h3-6,8,13,20,22H,1,7,9H2,2H3.
What are the key properties of N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine?
N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 322.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 153358163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).