(3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C22H29F6N7O5 — CID 154886450

About (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

(3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886450) has the molecular formula C22H29F6N7O5 and a molecular weight of 585.51 g/mol. Its IUPAC name is (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154886450
• Molecular Formula: C22H29F6N7O5
• Molecular Weight: 585.51 g/mol
• Exact Mass: 585.21
• IUPAC Name: (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nccnc1N1CCC(Cn2cc(CN3CC[C@@H](O)C3)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N7O.2C2HF3O2/c1-14-18(20-6-5-19-14)24-8-2-15(3-9-24)10-25-12-16(21-22-25)11-23-7-4-17(26)13-23;2*3-2(4,5)1(6)7/h5-6,12,15,17,26H,2-4,7-11,13H2,1H3;2*(H,6,7)/t17-;;/m1../s1
• InChIKey: ODBMTYRDHGDAOO-ZEECNFPPSA-N
• XLogP: 2.13
• TPSA: 157.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 154886450) is (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is Cc1nccnc1N1CCC(Cn2cc(CN3CC[C@@H](O)C3)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ODBMTYRDHGDAOO-ZEECNFPPSA-N. The full InChI is InChI=1S/C18H27N7O.2C2HF3O2/c1-14-18(20-6-5-19-14)24-8-2-15(3-9-24)10-25-12-16(21-22-25)11-23-7-4-17(26)13-23;2*3-2(4,5)1(6)7/h5-6,12,15,17,26H,2-4,7-11,13H2,1H3;2*(H,6,7)/t17-;;/m1../s1.

What are the key properties of (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

(3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.51 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).