1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate

C31H32F2N5O3- — CID 140814994

About 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate

1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 140814994) has the molecular formula C31H32F2N5O3- and a molecular weight of 560.63 g/mol. Its IUPAC name is 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 140814994
• Molecular Formula: C31H32F2N5O3-
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.25
• IUPAC Name: 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
• SMILES: Cc1nc(C2CCN(CC#N)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)[O-])CC2)n1
• InChI: InChI=1S/C31H33F2N5O3/c1-20-23(5-6-27(35-20)21-7-12-37(13-8-21)16-11-34)19-41-30-25(17-24(32)18-26(30)33)28-3-2-4-29(36-28)38-14-9-22(10-15-38)31(39)40/h2-6,17-18,21-22H,7-10,12-16,19H2,1H3,(H,39,40)/p-1
• InChIKey: ZPOIMDGGLQEMDA-UHFFFAOYSA-M
• XLogP: 3.98
• TPSA: 105.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 140814994) is 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate.

What is the SMILES notation for 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?

The canonical SMILES for 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate is Cc1nc(C2CCN(CC#N)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)[O-])CC2)n1.

What is the InChIKey of 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?

The InChIKey is ZPOIMDGGLQEMDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H33F2N5O3/c1-20-23(5-6-27(35-20)21-7-12-37(13-8-21)16-11-34)19-41-30-25(17-24(32)18-26(30)33)28-3-2-4-29(36-28)38-14-9-22(10-15-38)31(39)40/h2-6,17-18,21-22H,7-10,12-16,19H2,1H3,(H,39,40)/p-1.

What are the key properties of 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?

1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[6-[1-(cyanomethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 140814994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).