6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C27H27F4N5O — CID 166094151

About 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094151) has the molecular formula C27H27F4N5O and a molecular weight of 513.54 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094151
• Molecular Formula: C27H27F4N5O
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.22
• IUPAC Name: 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CN(CC(F)(F)F)C1CCN(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1
• InChI: InChI=1S/C27H27F4N5O/c1-35(15-27(29,30)31)20-9-11-36(14-20)19-5-2-16(3-6-19)22-13-23(25(32)34-24(22)28)17-4-7-21-18(12-17)8-10-33-26(21)37/h2-7,12-13,20H,8-11,14-15H2,1H3,(H2,32,34)(H,33,37)
• InChIKey: LLCKLYISGUXUAR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094151) is 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CN(CC(F)(F)F)C1CCN(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1.

What is the InChIKey of 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is LLCKLYISGUXUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O/c1-35(15-27(29,30)31)20-9-11-36(14-20)19-5-2-16(3-6-19)22-13-23(25(32)34-24(22)28)17-4-7-21-18(12-17)8-10-33-26(21)37/h2-7,12-13,20H,8-11,14-15H2,1H3,(H2,32,34)(H,33,37).

What are the key properties of 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 513.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).