2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

C26H32F2N6O3 — CID 163720561

About 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 163720561) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• PubChem CID: 163720561
• Molecular Formula: C26H32F2N6O3
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.25
• IUPAC Name: 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• SMILES: CCCc1ccc(=O)n(Cc2c(-c3ccc(N4C[C@@H](CC(=O)O)CC(F)(F)C4)c(CC)n3)nnn2C)c1
• InChI: InChI=1S/C26H32F2N6O3/c1-4-6-17-7-10-23(35)33(13-17)15-22-25(30-31-32(22)3)20-8-9-21(19(5-2)29-20)34-14-18(11-24(36)37)12-26(27,28)16-34/h7-10,13,18H,4-6,11-12,14-16H2,1-3H3,(H,36,37)/t18-/m0/s1
• InChIKey: KREIQWZVLWLKCB-SFHVURJKSA-N
• XLogP: 3.54
• 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	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 163720561) is 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is CCCc1ccc(=O)n(Cc2c(-c3ccc(N4C[C@@H](CC(=O)O)CC(F)(F)C4)c(CC)n3)nnn2C)c1.

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

The InChIKey is KREIQWZVLWLKCB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-4-6-17-7-10-23(35)33(13-17)15-22-25(30-31-32(22)3)20-8-9-21(19(5-2)29-20)34-14-18(11-24(36)37)12-26(27,28)16-34/h7-10,13,18H,4-6,11-12,14-16H2,1-3H3,(H,36,37)/t18-/m0/s1.

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

2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 514.58 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 163720561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).