5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one

About 5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one

5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one (PubChem CID 162145564) has the molecular formula C20H26F3N7O3 and a molecular weight of 469.47 g/mol. Its IUPAC name is 5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name	5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one
PubChem CID	162145564
Molecular Formula	C20H26F3N7O3
Molecular Weight	469.47 g/mol
Exact Mass	469.20
IUPAC Name	5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one
SMILES	Cc1c(N[C@@H](C)COCCC(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2)cn[nH]c1=O
InChI	InChI=1S/C20H26F3N7O3/c1-13(27-15-9-26-28-19(32)14(15)2)12-33-8-3-18(31)30-6-4-29(5-7-30)17-11-24-16(10-25-17)20(21,22)23/h9-11,13H,3-8,12H2,1-2H3,(H2,27,28,32)/t13-/m0/s1
InChIKey	ZKMSNHBWPNFQPB-ZDUSSCGKSA-N
XLogP	1.44
TPSA	116.34 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one?

The IUPAC name of 5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one (CID 162145564) is 5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one.

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

The canonical SMILES for 5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one is Cc1c(N[C@@H](C)COCCC(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2)cn[nH]c1=O.

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

The InChIKey is ZKMSNHBWPNFQPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26F3N7O3/c1-13(27-15-9-26-28-19(32)14(15)2)12-33-8-3-18(31)30-6-4-29(5-7-30)17-11-24-16(10-25-17)20(21,22)23/h9-11,13H,3-8,12H2,1-2H3,(H2,27,28,32)/t13-/m0/s1.

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

5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one has a molecular weight of 469.47 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 162145564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).