6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

About 6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146219197) has the molecular formula C23H27F3N8O3 and a molecular weight of 520.52 g/mol. Its IUPAC name is 6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name	6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID	146219197
Molecular Formula	C23H27F3N8O3
Molecular Weight	520.52 g/mol
Exact Mass	520.22
IUPAC Name	6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILES	N#Cc1ccc(N2CCN(C(=O)CCOC[C@@H]3C[C@@H](N)CN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
InChI	InChI=1S/C23H27F3N8O3/c24-23(25,26)21-18(12-30-31-22(21)36)34-13-16(28)9-17(34)14-37-8-3-20(35)33-6-4-32(5-7-33)19-2-1-15(10-27)11-29-19/h1-2,11-12,16-17H,3-9,13-14,28H2,(H,31,36)/t16-,17+/m1/s1
InChIKey	ANFHPZAREHLFQE-SJORKVTESA-N
XLogP	0.72
TPSA	144.47 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146219197) is 6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCOC[C@@H]3C[C@@H](N)CN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1.

What is the InChIKey of 6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is ANFHPZAREHLFQE-SJORKVTESA-N. The full InChI is InChI=1S/C23H27F3N8O3/c24-23(25,26)21-18(12-30-31-22(21)36)34-13-16(28)9-17(34)14-37-8-3-20(35)33-6-4-32(5-7-33)19-2-1-15(10-27)11-29-19/h1-2,11-12,16-17H,3-9,13-14,28H2,(H,31,36)/t16-,17+/m1/s1.

What are the key properties of 6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 520.52 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146219197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).