2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one

C21H23F3N6O2 — CID 90454504

IUPAC2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one
SMILESCc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cn(C)nc3C(F)(F)F)c(=O)n(C)n2)nc1
InChIInChI=1S/C21H23F3N6O2/c1-12-4-5-16(25-8-12)15-6-13(15)11-32-18-7-17(20(31)30(3)27-18)26-9-14-10-29(2)28-19(14)21(22,23)24/h4-5,7-8,10,13,15,26H,6,9,11H2,1-3H3/t13-,15+/m1/s1
InChIKeyJLKZRGOFMRFKAD-HIFRSBDPSA-N
MW448.45 g/mol
LogP3.03
Rot. Bonds7

About 2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one

2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one (PubChem CID 90454504) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one
PubChem CID90454504
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one
SMILESCc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cn(C)nc3C(F)(F)F)c(=O)n(C)n2)nc1
InChIInChI=1S/C21H23F3N6O2/c1-12-4-5-16(25-8-12)15-6-13(15)11-32-18-7-17(20(31)30(3)27-18)26-9-14-10-29(2)28-19(14)21(22,23)24/h4-5,7-8,10,13,15,26H,6,9,11H2,1-3H3/t13-,15+/m1/s1
InChIKeyJLKZRGOFMRFKAD-HIFRSBDPSA-N
XLogP3.03
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one?
The IUPAC name of 2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one (CID 90454504) is 2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one is Cc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cn(C)nc3C(F)(F)F)c(=O)n(C)n2)nc1.
What is the InChIKey of 2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one?
The InChIKey is JLKZRGOFMRFKAD-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-12-4-5-16(25-8-12)15-6-13(15)11-32-18-7-17(20(31)30(3)27-18)26-9-14-10-29(2)28-19(14)21(22,23)24/h4-5,7-8,10,13,15,26H,6,9,11H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of 2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one?
2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one has a molecular weight of 448.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 90454504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).