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

C26H31F3N8O3 — CID 146324708

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

6-[4-[(5S)-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146324708) has the molecular formula C26H31F3N8O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is 6-[4-[(5S)-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(5S)-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146324708
• Molecular Formula: C26H31F3N8O3
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.25
• IUPAC Name: 6-[4-[(5S)-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)C3CNC[C@@H](OC[C@@H]4CCCN4c4cn[nH]c(=O)c4C(F)(F)F)C3)CC2)nc1
• InChI: InChI=1S/C26H31F3N8O3/c27-26(28,29)23-21(15-33-34-24(23)38)37-5-1-2-19(37)16-40-20-10-18(13-31-14-20)25(39)36-8-6-35(7-9-36)22-4-3-17(11-30)12-32-22/h3-4,12,15,18-20,31H,1-2,5-10,13-14,16H2,(H,34,38)/t18?,19-,20-/m0/s1
• InChIKey: SGQVXWUXKIGBSQ-YPJRHXLCSA-N
• XLogP: 1.37
• TPSA: 130.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[4-[(5S)-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146324708) is 6-[4-[(5S)-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[(5S)-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)C3CNC[C@@H](OC[C@@H]4CCCN4c4cn[nH]c(=O)c4C(F)(F)F)C3)CC2)nc1.

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

The InChIKey is SGQVXWUXKIGBSQ-YPJRHXLCSA-N. The full InChI is InChI=1S/C26H31F3N8O3/c27-26(28,29)23-21(15-33-34-24(23)38)37-5-1-2-19(37)16-40-20-10-18(13-31-14-20)25(39)36-8-6-35(7-9-36)22-4-3-17(11-30)12-32-22/h3-4,12,15,18-20,31H,1-2,5-10,13-14,16H2,(H,34,38)/t18?,19-,20-/m0/s1.

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

6-[4-[(5S)-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 560.58 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(5S)-5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146324708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).