N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C19H22F6N4O5S — CID 118745661

About N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745661) has the molecular formula C19H22F6N4O5S and a molecular weight of 532.46 g/mol. Its IUPAC name is N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745661
• Molecular Formula: C19H22F6N4O5S
• Molecular Weight: 532.46 g/mol
• Exact Mass: 532.12
• IUPAC Name: N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)N(C)Cc1nn(C)c2c1CN(Cc1ccsc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H20N4OS.2C2HF3O2/c1-11(20)17(2)8-14-13-7-19(6-12-4-5-21-10-12)9-15(13)18(3)16-14;2*3-2(4,5)1(6)7/h4-5,10H,6-9H2,1-3H3;2*(H,6,7)
• InChIKey: ULIZQWMXEIKIOZ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.46
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 118745661) is N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)N(C)Cc1nn(C)c2c1CN(Cc1ccsc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ULIZQWMXEIKIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS.2C2HF3O2/c1-11(20)17(2)8-14-13-7-19(6-12-4-5-21-10-12)9-15(13)18(3)16-14;2*3-2(4,5)1(6)7/h4-5,10H,6-9H2,1-3H3;2*(H,6,7).

What are the key properties of N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[1-methyl-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).