5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C22H28F6N4O5S — CID 155850122

About 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850122) has the molecular formula C22H28F6N4O5S and a molecular weight of 574.54 g/mol. Its IUPAC name is 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155850122
• Molecular Formula: C22H28F6N4O5S
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.17
• IUPAC Name: 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOCC1c2c(cnn2CC2CC2)CCN1Cc1scnc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4OS.2C2HF3O2/c1-3-23-11-16-18-15(8-20-22(18)9-14-4-5-14)6-7-21(16)10-17-13(2)19-12-24-17;2*3-2(4,5)1(6)7/h8,12,14,16H,3-7,9-11H2,1-2H3;2*(H,6,7)
• InChIKey: CTJXLFKUJRRRRE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155850122) is 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CCOCC1c2c(cnn2CC2CC2)CCN1Cc1scnc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CTJXLFKUJRRRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.2C2HF3O2/c1-3-23-11-16-18-15(8-20-22(18)9-14-4-5-14)6-7-21(16)10-17-13(2)19-12-24-17;2*3-2(4,5)1(6)7/h8,12,14,16H,3-7,9-11H2,1-2H3;2*(H,6,7).

What are the key properties of 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.54 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).