4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide

C26H35F5N6O — CID 178011492

About 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide

4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide (PubChem CID 178011492) has the molecular formula C26H35F5N6O and a molecular weight of 542.60 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide
• PubChem CID: 178011492
• Molecular Formula: C26H35F5N6O
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.28
• IUPAC Name: 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide
• SMILES: C=C(C1NC(/C=C/CNC(=O)C2C(F)CNN2C)Cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc21)C(F)(F)F
• InChI: InChI=1S/C26H35F5N6O/c1-15(26(29,30)31)23-17-7-4-8-21(35-22-9-11-36(2)14-20(22)28)18(17)12-16(34-23)6-5-10-32-25(38)24-19(27)13-33-37(24)3/h4-8,16,19-20,22-24,33-35H,1,9-14H2,2-3H3,(H,32,38)/b6-5+/t16?,19?,20-,22+,23?,24?/m0/s1
• InChIKey: NXFFMCWXCZPVHS-JIAQFVQYSA-N
• XLogP: 2.64
• TPSA: 71.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide?

The IUPAC name of 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide (CID 178011492) is 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide.

What is the SMILES notation for 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide?

The canonical SMILES for 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide is C=C(C1NC(/C=C/CNC(=O)C2C(F)CNN2C)Cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc21)C(F)(F)F.

What is the InChIKey of 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide?

The InChIKey is NXFFMCWXCZPVHS-JIAQFVQYSA-N. The full InChI is InChI=1S/C26H35F5N6O/c1-15(26(29,30)31)23-17-7-4-8-21(35-22-9-11-36(2)14-20(22)28)18(17)12-16(34-23)6-5-10-32-25(38)24-19(27)13-33-37(24)3/h4-8,16,19-20,22-24,33-35H,1,9-14H2,2-3H3,(H,32,38)/b6-5+/t16?,19?,20-,22+,23?,24?/m0/s1.

What are the key properties of 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide?

4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]prop-2-enyl]-2-methylpyrazolidine-3-carboxamide is sourced from PubChem (CID 178011492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).