2-[(3S)-1-[2-ethyl-6-[5-[[(2S)-2-hydroxy-5-(trifluoromethoxy)-2H-pyridin-1-yl]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

C24H27F5N6O4 — CID 170742130

About 2-[(3S)-1-[2-ethyl-6-[5-[[(2S)-2-hydroxy-5-(trifluoromethoxy)-2H-pyridin-1-yl]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

2-[(3S)-1-[2-ethyl-6-[5-[[(2S)-2-hydroxy-5-(trifluoromethoxy)-2H-pyridin-1-yl]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 170742130) has the molecular formula C24H27F5N6O4 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-[(3S)-1-[2-ethyl-6-[5-[[(2S)-2-hydroxy-5-(trifluoromethoxy)-2H-pyridin-1-yl]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-ethyl-6-[5-[[(2S)-2-hydroxy-5-(trifluoromethoxy)-2H-pyridin-1-yl]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• PubChem CID: 170742130
• Molecular Formula: C24H27F5N6O4
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.20
• IUPAC Name: 2-[(3S)-1-[2-ethyl-6-[5-[[(2S)-2-hydroxy-5-(trifluoromethoxy)-2H-pyridin-1-yl]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• SMILES: CCc1nc(-c2nnn(C)c2CN2C=C(OC(F)(F)F)C=C[C@@H]2O)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
• InChI: InChI=1S/C24H27F5N6O4/c1-3-16-18(35-10-14(8-21(37)38)9-23(25,26)13-35)6-5-17(30-16)22-19(33(2)32-31-22)12-34-11-15(4-7-20(34)36)39-24(27,28)29/h4-7,11,14,20,36H,3,8-10,12-13H2,1-2H3,(H,37,38)/t14-,20-/m0/s1
• InChIKey: FUCUUIVCULZNOI-XOBRGWDASA-N
• XLogP: 3.44
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[2-ethyl-6-[5-[[(2S)-2-hydroxy-5-(trifluoromethoxy)-2H-pyridin-1-yl]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 170742130) is 2-[(3S)-1-[2-ethyl-6-[5-[[(2S)-2-hydroxy-5-(trifluoromethoxy)-2H-pyridin-1-yl]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-1-[2-ethyl-6-[5-[[(2S)-2-hydroxy-5-(trifluoromethoxy)-2H-pyridin-1-yl]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is CCc1nc(-c2nnn(C)c2CN2C=C(OC(F)(F)F)C=C[C@@H]2O)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1.

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

The InChIKey is FUCUUIVCULZNOI-XOBRGWDASA-N. The full InChI is InChI=1S/C24H27F5N6O4/c1-3-16-18(35-10-14(8-21(37)38)9-23(25,26)13-35)6-5-17(30-16)22-19(33(2)32-31-22)12-34-11-15(4-7-20(34)36)39-24(27,28)29/h4-7,11,14,20,36H,3,8-10,12-13H2,1-2H3,(H,37,38)/t14-,20-/m0/s1.

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

2-[(3S)-1-[2-ethyl-6-[5-[[(2S)-2-hydroxy-5-(trifluoromethoxy)-2H-pyridin-1-yl]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 558.51 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-ethyl-6-[5-[[(2S)-2-hydroxy-5-(trifluoromethoxy)-2H-pyridin-1-yl]methyl]-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 170742130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).