(3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

C26H32F2N6O3 — CID 169096044

About (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

(3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 169096044) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
• PubChem CID: 169096044
• Molecular Formula: C26H32F2N6O3
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.25
• IUPAC Name: (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
• SMILES: CCCc1ccc(=O)n(Cc2c(-c3ccc(CN4C[C@H](C(=O)O)CC(F)(F)C4)c(CC)n3)nnn2C)c1
• InChI: InChI=1S/C26H32F2N6O3/c1-4-6-17-7-10-23(35)34(12-17)15-22-24(30-31-32(22)3)21-9-8-18(20(5-2)29-21)13-33-14-19(25(36)37)11-26(27,28)16-33/h7-10,12,19H,4-6,11,13-16H2,1-3H3,(H,36,37)/t19-/m1/s1
• InChIKey: HLLDGCCVJXAKBF-LJQANCHMSA-N
• XLogP: 3.14
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (CID 169096044) is (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is CCCc1ccc(=O)n(Cc2c(-c3ccc(CN4C[C@H](C(=O)O)CC(F)(F)C4)c(CC)n3)nnn2C)c1.

What is the InChIKey of (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?

The InChIKey is HLLDGCCVJXAKBF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-4-6-17-7-10-23(35)34(12-17)15-22-24(30-31-32(22)3)21-9-8-18(20(5-2)29-21)13-33-14-19(25(36)37)11-26(27,28)16-33/h7-10,12,19H,4-6,11,13-16H2,1-3H3,(H,36,37)/t19-/m1/s1.

What are the key properties of (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?

(3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 169096044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).