2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate

C25H32F2N8O2 — CID 175461616

About 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate

2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate (PubChem CID 175461616) has the molecular formula C25H32F2N8O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate
• PubChem CID: 175461616
• Molecular Formula: C25H32F2N8O2
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate
• SMILES: CC(=O)OCC[C@H]1CCCN(c2ccc(-c3nnn(C)c3Cn3ncc(CC4CC4)n3)nc2C(F)F)C1
• InChI: InChI=1S/C25H32F2N8O2/c1-16(36)37-11-9-18-4-3-10-34(14-18)21-8-7-20(29-24(21)25(26)27)23-22(33(2)32-30-23)15-35-28-13-19(31-35)12-17-5-6-17/h7-8,13,17-18,25H,3-6,9-12,14-15H2,1-2H3/t18-/m1/s1
• InChIKey: PHHJJIUBRLWLRW-GOSISDBHSA-N
• XLogP: 3.58
• TPSA: 103.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate?

The IUPAC name of 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate (CID 175461616) is 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate.

What is the SMILES notation for 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate?

The canonical SMILES for 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate is CC(=O)OCC[C@H]1CCCN(c2ccc(-c3nnn(C)c3Cn3ncc(CC4CC4)n3)nc2C(F)F)C1.

What is the InChIKey of 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate?

The InChIKey is PHHJJIUBRLWLRW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32F2N8O2/c1-16(36)37-11-9-18-4-3-10-34(14-18)21-8-7-20(29-24(21)25(26)27)23-22(33(2)32-30-23)15-35-28-13-19(31-35)12-17-5-6-17/h7-8,13,17-18,25H,3-6,9-12,14-15H2,1-2H3/t18-/m1/s1.

What are the key properties of 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate?

2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate has a molecular weight of 514.58 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]ethyl acetate is sourced from PubChem (CID 175461616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).