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

C26H29F3N8O3 — CID 154825749

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

6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825749) has the molecular formula C26H29F3N8O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154825749
• Molecular Formula: C26H29F3N8O3
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.23
• IUPAC Name: 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)ccn3)CC2)nc1
• InChI: InChI=1S/C26H29F3N8O3/c27-26(28,29)23-21(15-33-34-24(23)38)37-7-1-2-18(37)16-40-19-5-6-31-20(12-19)25(39)36-10-8-35(9-11-36)22-4-3-17(13-30)14-32-22/h3-6,12,14,18,21,23,33H,1-2,7-11,15-16H2,(H,34,38)/t18-,21?,23?/m0/s1
• InChIKey: KCBSSKZRYYOIBA-RHKCVOJBSA-N
• XLogP: 1.34
• TPSA: 126.72 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	558.57
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825749) is 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)ccn3)CC2)nc1.

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

The InChIKey is KCBSSKZRYYOIBA-RHKCVOJBSA-N. The full InChI is InChI=1S/C26H29F3N8O3/c27-26(28,29)23-21(15-33-34-24(23)38)37-7-1-2-18(37)16-40-19-5-6-31-20(12-19)25(39)36-10-8-35(9-11-36)22-4-3-17(13-30)14-32-22/h3-6,12,14,18,21,23,33H,1-2,7-11,15-16H2,(H,34,38)/t18-,21?,23?/m0/s1.

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

6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 558.57 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).