[4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C24H32F6N6O5S — CID 154891593

About [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891593) has the molecular formula C24H32F6N6O5S and a molecular weight of 630.61 g/mol. Its IUPAC name is [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154891593
• Molecular Formula: C24H32F6N6O5S
• Molecular Weight: 630.61 g/mol
• Exact Mass: 630.21
• IUPAC Name: [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(C(=O)N2CCC(Cn3cc(CN4CC[C@@H](N)C4)nn3)CC2)sc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H30N6OS.2C2HF3O2/c1-14-9-19(28-15(14)2)20(27)25-7-3-16(4-8-25)10-26-13-18(22-23-26)12-24-6-5-17(21)11-24;2*3-2(4,5)1(6)7/h9,13,16-17H,3-8,10-12,21H2,1-2H3;2*(H,6,7)/t17-;;/m1../s1
• InChIKey: DFFNOTSQYWUWKA-ZEECNFPPSA-N
• XLogP: 3.31
• TPSA: 154.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 154891593) is [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C(=O)N2CCC(Cn3cc(CN4CC[C@@H](N)C4)nn3)CC2)sc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DFFNOTSQYWUWKA-ZEECNFPPSA-N. The full InChI is InChI=1S/C20H30N6OS.2C2HF3O2/c1-14-9-19(28-15(14)2)20(27)25-7-3-16(4-8-25)10-26-13-18(22-23-26)12-24-6-5-17(21)11-24;2*3-2(4,5)1(6)7/h9,13,16-17H,3-8,10-12,21H2,1-2H3;2*(H,6,7)/t17-;;/m1../s1.

What are the key properties of [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 630.61 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).