6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine

C29H34F4N6 — CID 166955083

About 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine

6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine (PubChem CID 166955083) has the molecular formula C29H34F4N6 and a molecular weight of 542.63 g/mol. Its IUPAC name is 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine.

Molecular Properties

• Compound Name: 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine
• PubChem CID: 166955083
• Molecular Formula: C29H34F4N6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.28
• IUPAC Name: 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine
• SMILES: C=C(Nc1cc2cc(-c3cnn4c3CN(CCF)CC4)ccc2cn1)C1CCN(CC2(C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C29H34F4N6/c1-20(21-4-9-38(10-5-21)19-28(6-7-28)29(31,32)33)36-27-15-24-14-22(2-3-23(24)16-34-27)25-17-35-39-13-12-37(11-8-30)18-26(25)39/h2-3,14-17,21H,1,4-13,18-19H2,(H,34,36)
• InChIKey: XPIAYWUVRROOCE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine?

The IUPAC name of 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine (CID 166955083) is 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine.

What is the SMILES notation for 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine?

The canonical SMILES for 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn4c3CN(CCF)CC4)ccc2cn1)C1CCN(CC2(C(F)(F)F)CC2)CC1.

What is the InChIKey of 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine?

The InChIKey is XPIAYWUVRROOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N6/c1-20(21-4-9-38(10-5-21)19-28(6-7-28)29(31,32)33)36-27-15-24-14-22(2-3-23(24)16-34-27)25-17-35-39-13-12-37(11-8-30)18-26(25)39/h2-3,14-17,21H,1,4-13,18-19H2,(H,34,36).

What are the key properties of 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine?

6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine has a molecular weight of 542.63 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-N-[1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 166955083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).