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

C28H25F3N8O3 — CID 146219176

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

6-[4-[3-[[(2S,4S)-4-cyano-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146219176) has the molecular formula C28H25F3N8O3 and a molecular weight of 578.56 g/mol. Its IUPAC name is 6-[4-[3-[[(2S,4S)-4-cyano-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[[(2S,4S)-4-cyano-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146219176
• Molecular Formula: C28H25F3N8O3
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.20
• IUPAC Name: 6-[4-[3-[[(2S,4S)-4-cyano-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cccc(OC[C@@H]4C[C@H](C#N)CN4c4cn[nH]c(=O)c4C(F)(F)F)c3)CC2)nc1
• InChI: InChI=1S/C28H25F3N8O3/c29-28(30,31)25-23(15-35-36-26(25)40)39-16-19(13-33)10-21(39)17-42-22-3-1-2-20(11-22)27(41)38-8-6-37(7-9-38)24-5-4-18(12-32)14-34-24/h1-5,11,14-15,19,21H,6-10,16-17H2,(H,36,40)/t19-,21+/m1/s1
• InChIKey: DNYVVLGUSHQMSM-CTNGQTDRSA-N
• XLogP: 2.82
• TPSA: 142.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3-[[(2S,4S)-4-cyano-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146219176) is 6-[4-[3-[[(2S,4S)-4-cyano-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[3-[[(2S,4S)-4-cyano-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccc(OC[C@@H]4C[C@H](C#N)CN4c4cn[nH]c(=O)c4C(F)(F)F)c3)CC2)nc1.

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

The InChIKey is DNYVVLGUSHQMSM-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H25F3N8O3/c29-28(30,31)25-23(15-35-36-26(25)40)39-16-19(13-33)10-21(39)17-42-22-3-1-2-20(11-22)27(41)38-8-6-37(7-9-38)24-5-4-18(12-32)14-34-24/h1-5,11,14-15,19,21H,6-10,16-17H2,(H,36,40)/t19-,21+/m1/s1.

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

6-[4-[3-[[(2S,4S)-4-cyano-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 578.56 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[[(2S,4S)-4-cyano-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146219176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).