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

C25H31F2N7O4 — CID 169096052

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

2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 169096052) has the molecular formula C25H31F2N7O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]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-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• PubChem CID: 169096052
• Molecular Formula: C25H31F2N7O4
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• SMILES: CCCn1ccc(=O)c(OCc2c(-c3ccc(N4C[C@@H](CC(=O)O)CC(F)(F)C4)c(CC)n3)nnn2C)n1
• InChI: InChI=1S/C25H31F2N7O4/c1-4-9-34-10-8-21(35)24(30-34)38-14-20-23(29-31-32(20)3)18-6-7-19(17(5-2)28-18)33-13-16(11-22(36)37)12-25(26,27)15-33/h6-8,10,16H,4-5,9,11-15H2,1-3H3,(H,36,37)/t16-/m0/s1
• InChIKey: NSQVGXAIPTWEIO-INIZCTEOSA-N
• XLogP: 2.92
• TPSA: 128.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]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-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 169096052) is 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]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-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]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-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is CCCn1ccc(=O)c(OCc2c(-c3ccc(N4C[C@@H](CC(=O)O)CC(F)(F)C4)c(CC)n3)nnn2C)n1.

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

The InChIKey is NSQVGXAIPTWEIO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31F2N7O4/c1-4-9-34-10-8-21(35)24(30-34)38-14-20-23(29-31-32(20)3)18-6-7-19(17(5-2)28-18)33-13-16(11-22(36)37)12-25(26,27)15-33/h6-8,10,16H,4-5,9,11-15H2,1-3H3,(H,36,37)/t16-/m0/s1.

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

2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 531.56 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 169096052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).