6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

C31H30F2N6O2 — CID 75238520

About 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 75238520) has the molecular formula C31H30F2N6O2 and a molecular weight of 556.62 g/mol. Its IUPAC name is 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 75238520
• Molecular Formula: C31H30F2N6O2
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.24
• IUPAC Name: 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
• SMILES: CC(Oc1ccc(C#N)cn1)C1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H30F2N6O2/c1-20(41-30-7-3-22(16-35)18-37-30)25-10-13-39(19-26(25)24-4-5-27(32)28(33)14-24)31(40)23-8-11-38(12-9-23)29-6-2-21(15-34)17-36-29/h2-7,14,17-18,20,23,25-26H,8-13,19H2,1H3
• InChIKey: PZZGSNYPWMIAHO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 106.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (CID 75238520) is 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is CC(Oc1ccc(C#N)cn1)C1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(F)c(F)c1.

What is the InChIKey of 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is PZZGSNYPWMIAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O2/c1-20(41-30-7-3-22(16-35)18-37-30)25-10-13-39(19-26(25)24-4-5-27(32)28(33)14-24)31(40)23-8-11-38(12-9-23)29-6-2-21(15-34)17-36-29/h2-7,14,17-18,20,23,25-26H,8-13,19H2,1H3.

What are the key properties of 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 556.62 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 75238520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).