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

C26H30F2N6O3 — CID 162730133

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

2-[(3S)-1-[6-[5-[(5-cyclopropyl-2-oxo-1-pyridinyl)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 162730133) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-[(3S)-1-[6-[5-[(5-cyclopropyl-2-oxo-1-pyridinyl)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[6-[5-[(5-cyclopropyl-2-oxo-1-pyridinyl)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• PubChem CID: 162730133
• Molecular Formula: C26H30F2N6O3
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: 2-[(3S)-1-[6-[5-[(5-cyclopropyl-2-oxo-1-pyridinyl)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• SMILES: CCc1nc(-c2nnn(C)c2Cn2cc(C3CC3)ccc2=O)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
• InChI: InChI=1S/C26H30F2N6O3/c1-3-19-21(34-12-16(10-24(36)37)11-26(27,28)15-34)8-7-20(29-19)25-22(32(2)31-30-25)14-33-13-18(17-4-5-17)6-9-23(33)35/h6-9,13,16-17H,3-5,10-12,14-15H2,1-2H3,(H,36,37)/t16-/m0/s1
• InChIKey: RBZONDQSVRLVFB-INIZCTEOSA-N
• XLogP: 3.46
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[6-[5-[(5-cyclopropyl-2-oxo-1-pyridinyl)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 162730133) is 2-[(3S)-1-[6-[5-[(5-cyclopropyl-2-oxo-1-pyridinyl)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-1-[6-[5-[(5-cyclopropyl-2-oxo-1-pyridinyl)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is CCc1nc(-c2nnn(C)c2Cn2cc(C3CC3)ccc2=O)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1.

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

The InChIKey is RBZONDQSVRLVFB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-3-19-21(34-12-16(10-24(36)37)11-26(27,28)15-34)8-7-20(29-19)25-22(32(2)31-30-25)14-33-13-18(17-4-5-17)6-9-23(33)35/h6-9,13,16-17H,3-5,10-12,14-15H2,1-2H3,(H,36,37)/t16-/m0/s1.

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

2-[(3S)-1-[6-[5-[(5-cyclopropyl-2-oxo-1-pyridinyl)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 512.56 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[6-[5-[(5-cyclopropyl-2-oxo-1-pyridinyl)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 162730133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).