5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

C24H24F4N6O2 — CID 178010372

About 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 178010372) has the molecular formula C24H24F4N6O2 and a molecular weight of 504.49 g/mol. Its IUPAC name is 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• PubChem CID: 178010372
• Molecular Formula: C24H24F4N6O2
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.19
• IUPAC Name: 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• SMILES: C=C(c1nc(-c2noc(C3CCC(=O)N3)n2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
• InChI: InChI=1S/C24H24F4N6O2/c1-12(24(26,27)28)21-13-4-3-5-16(29-17-8-9-34(2)11-15(17)25)14(13)10-19(31-21)22-32-23(36-33-22)18-6-7-20(35)30-18/h3-5,10,15,17-18,29H,1,6-9,11H2,2H3,(H,30,35)/t15-,17+,18?/m0/s1
• InChIKey: NXWBIMIBUYWKDH-CTDRKSARSA-N
• XLogP: 4.27
• TPSA: 96.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?

The IUPAC name of 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 178010372) is 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

What is the SMILES notation for 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?

The canonical SMILES for 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is C=C(c1nc(-c2noc(C3CCC(=O)N3)n2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.

What is the InChIKey of 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?

The InChIKey is NXWBIMIBUYWKDH-CTDRKSARSA-N. The full InChI is InChI=1S/C24H24F4N6O2/c1-12(24(26,27)28)21-13-4-3-5-16(29-17-8-9-34(2)11-15(17)25)14(13)10-19(31-21)22-32-23(36-33-22)18-6-7-20(35)30-18/h3-5,10,15,17-18,29H,1,6-9,11H2,2H3,(H,30,35)/t15-,17+,18?/m0/s1.

What are the key properties of 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?

5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 504.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 178010372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).