6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C29H30F4N4O2 — CID 166094234

About 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094234) has the molecular formula C29H30F4N4O2 and a molecular weight of 542.58 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094234
• Molecular Formula: C29H30F4N4O2
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.23
• IUPAC Name: 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CC(C)N1CCC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H30F4N4O2/c1-16(2)37-11-8-20(9-12-37)39-25-6-4-18(14-24(25)29(31,32)33)22-15-23(27(34)36-26(22)30)17-3-5-21-19(13-17)7-10-35-28(21)38/h3-6,13-16,20H,7-12H2,1-2H3,(H2,34,36)(H,35,38)
• InChIKey: QSSLEYKFVYMLKH-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	5.69
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-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094234) is 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

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

The canonical SMILES for 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)N1CCC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2C(F)(F)F)CC1.

What is the InChIKey of 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is QSSLEYKFVYMLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O2/c1-16(2)37-11-8-20(9-12-37)39-25-6-4-18(14-24(25)29(31,32)33)22-15-23(27(34)36-26(22)30)17-3-5-21-19(13-17)7-10-35-28(21)38/h3-6,13-16,20H,7-12H2,1-2H3,(H2,34,36)(H,35,38).

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

6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 542.58 g/mol, XLogP of 5.69, 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-(1-propan-2-ylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).