1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid

C33H34F2N4O4 — CID 142798599

About 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid

1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid (PubChem CID 142798599) has the molecular formula C33H34F2N4O4 and a molecular weight of 588.66 g/mol. Its IUPAC name is 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid
• PubChem CID: 142798599
• Molecular Formula: C33H34F2N4O4
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.25
• IUPAC Name: 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid
• SMILES: Cc1cc(C2CCN(C(=O)CC#N)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCCCC2C(=O)O)n1
• InChI: InChI=1S/C33H34F2N4O4/c1-21-17-23(22-11-15-38(16-12-22)31(40)10-13-36)8-9-24(21)20-43-32-26(18-25(34)19-27(32)35)28-5-4-7-30(37-28)39-14-3-2-6-29(39)33(41)42/h4-5,7-9,17-19,22,29H,2-3,6,10-12,14-16,20H2,1H3,(H,41,42)
• InChIKey: SPCBBPJUTHHQPH-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 106.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid (CID 142798599) is 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid is Cc1cc(C2CCN(C(=O)CC#N)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCCCC2C(=O)O)n1.

What is the InChIKey of 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid?

The InChIKey is SPCBBPJUTHHQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O4/c1-21-17-23(22-11-15-38(16-12-22)31(40)10-13-36)8-9-24(21)20-43-32-26(18-25(34)19-27(32)35)28-5-4-7-30(37-28)39-14-3-2-6-29(39)33(41)42/h4-5,7-9,17-19,22,29H,2-3,6,10-12,14-16,20H2,1H3,(H,41,42).

What are the key properties of 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid?

1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid has a molecular weight of 588.66 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 142798599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).