3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride

C24H23Cl3F4N6 — CID 87431176

About 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride

3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride (PubChem CID 87431176) has the molecular formula C24H23Cl3F4N6 and a molecular weight of 577.84 g/mol. Its IUPAC name is 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride.

Molecular Properties

• Compound Name: 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride
• PubChem CID: 87431176
• Molecular Formula: C24H23Cl3F4N6
• Molecular Weight: 577.84 g/mol
• Exact Mass: 576.10
• IUPAC Name: 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride
• SMILES: Cl.Cl.Nc1ncc(-c2cnn(C3CCN(CC(F)(F)F)CC3)c2)cc1-c1cc2c(Cl)ccc(F)c2cn1
• InChI: InChI=1S/C24H21ClF4N6.2ClH/c25-20-1-2-21(26)19-11-31-22(8-17(19)20)18-7-14(9-32-23(18)30)15-10-33-35(12-15)16-3-5-34(6-4-16)13-24(27,28)29;;/h1-2,7-12,16H,3-6,13H2,(H2,30,32);2*1H
• InChIKey: HGRFCQMYVQKGJE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 72.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.84
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride?

The IUPAC name of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride (CID 87431176) is 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride.

What is the SMILES notation for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride?

The canonical SMILES for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride is Cl.Cl.Nc1ncc(-c2cnn(C3CCN(CC(F)(F)F)CC3)c2)cc1-c1cc2c(Cl)ccc(F)c2cn1.

What is the InChIKey of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride?

The InChIKey is HGRFCQMYVQKGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N6.2ClH/c25-20-1-2-21(26)19-11-31-22(8-17(19)20)18-7-14(9-32-23(18)30)15-10-33-35(12-15)16-3-5-34(6-4-16)13-24(27,28)29;;/h1-2,7-12,16H,3-6,13H2,(H2,30,32);2*1H.

What are the key properties of 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride?

3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride has a molecular weight of 577.84 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine;dihydrochloride is sourced from PubChem (CID 87431176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).