5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one

About 5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one

5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one (PubChem CID 160647071) has the molecular formula C23H31F3N6O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name	5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one
PubChem CID	160647071
Molecular Formula	C23H31F3N6O3
Molecular Weight	496.53 g/mol
Exact Mass	496.24
IUPAC Name	5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one
SMILES	Cc1c(N[C@H](COCCC(=O)N2CCC(c3ncc(C(F)(F)F)cn3)CC2)C(C)C)cn[nH]c1=O
InChI	InChI=1S/C23H31F3N6O3/c1-14(2)19(30-18-12-29-31-22(34)15(18)3)13-35-9-6-20(33)32-7-4-16(5-8-32)21-27-10-17(11-28-21)23(24,25)26/h10-12,14,16,19H,4-9,13H2,1-3H3,(H2,30,31,34)/t19-/m1/s1
InChIKey	RJXPZHBFCSEZAJ-LJQANCHMSA-N
XLogP	3.14
TPSA	113.10 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one?

The IUPAC name of 5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one (CID 160647071) is 5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one.

What is the SMILES notation for 5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one?

The canonical SMILES for 5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one is Cc1c(N[C@H](COCCC(=O)N2CCC(c3ncc(C(F)(F)F)cn3)CC2)C(C)C)cn[nH]c1=O.

What is the InChIKey of 5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one?

The InChIKey is RJXPZHBFCSEZAJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31F3N6O3/c1-14(2)19(30-18-12-29-31-22(34)15(18)3)13-35-9-6-20(33)32-7-4-16(5-8-32)21-27-10-17(11-28-21)23(24,25)26/h10-12,14,16,19H,4-9,13H2,1-3H3,(H2,30,31,34)/t19-/m1/s1.

What are the key properties of 5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one?

5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one has a molecular weight of 496.53 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[[(2S)-3-methyl-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propoxy]butan-2-yl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 160647071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).