6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C23H27F6N7O5 — CID 154888984

About 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888984) has the molecular formula C23H27F6N7O5 and a molecular weight of 595.50 g/mol. Its IUPAC name is 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154888984
• Molecular Formula: C23H27F6N7O5
• Molecular Weight: 595.50 g/mol
• Exact Mass: 595.20
• IUPAC Name: 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1ccc(N2CCC(Cn3cc(CN4CC[C@@H](O)C4)nn3)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N7O.2C2HF3O2/c20-9-16-1-2-19(21-10-16)25-7-3-15(4-8-25)11-26-13-17(22-23-26)12-24-6-5-18(27)14-24;2*3-2(4,5)1(6)7/h1-2,10,13,15,18,27H,3-8,11-12,14H2;2*(H,6,7)/t18-;;/m1../s1
• InChIKey: JKVMWWKSEQWNSJ-JPKZNVRTSA-N
• XLogP: 2.29
• TPSA: 168.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 154888984) is 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1ccc(N2CCC(Cn3cc(CN4CC[C@@H](O)C4)nn3)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JKVMWWKSEQWNSJ-JPKZNVRTSA-N. The full InChI is InChI=1S/C19H25N7O.2C2HF3O2/c20-9-16-1-2-19(21-10-16)25-7-3-15(4-8-25)11-26-13-17(22-23-26)12-24-6-5-18(27)14-24;2*3-2(4,5)1(6)7/h1-2,10,13,15,18,27H,3-8,11-12,14H2;2*(H,6,7)/t18-;;/m1../s1.

What are the key properties of 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 595.50 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).