6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile

About 6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218247) has the molecular formula C24H26F3N7O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name	6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID	146218247
Molecular Formula	C24H26F3N7O3
Molecular Weight	517.51 g/mol
Exact Mass	517.20
IUPAC Name	6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILES	N#Cc1ccc(N2CCN(C(=O)C/C=C\OC[C@@H]3CCCN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
InChI	InChI=1S/C24H26F3N7O3/c25-24(26,27)22-19(15-30-31-23(22)36)34-7-1-3-18(34)16-37-12-2-4-21(35)33-10-8-32(9-11-33)20-6-5-17(13-28)14-29-20/h2,5-6,12,14-15,18H,1,3-4,7-11,16H2,(H,31,36)/b12-2-/t18-/m0/s1
InChIKey	BWNRBJGUQVDNKZ-NZISCUIYSA-N
XLogP	2.29
TPSA	118.45 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218247) is 6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)C/C=C\OC[C@@H]3CCCN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1.

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

The InChIKey is BWNRBJGUQVDNKZ-NZISCUIYSA-N. The full InChI is InChI=1S/C24H26F3N7O3/c25-24(26,27)22-19(15-30-31-23(22)36)34-7-1-3-18(34)16-37-12-2-4-21(35)33-10-8-32(9-11-33)20-6-5-17(13-28)14-29-20/h2,5-6,12,14-15,18H,1,3-4,7-11,16H2,(H,31,36)/b12-2-/t18-/m0/s1.

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

6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 517.51 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).