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

C30H32F4N4O — CID 166094679

About 6-[2-amino-6-fluoro-5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]-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)methyl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094679) has the molecular formula C30H32F4N4O and a molecular weight of 540.61 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]-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)methyl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094679
• Molecular Formula: C30H32F4N4O
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.25
• IUPAC Name: 6-[2-amino-6-fluoro-5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CC(C)N1CCC(Cc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H32F4N4O/c1-17(2)38-11-8-18(9-12-38)13-22-4-3-20(15-26(22)30(32,33)34)24-16-25(28(35)37-27(24)31)19-5-6-23-21(14-19)7-10-36-29(23)39/h3-6,14-18H,7-13H2,1-2H3,(H2,35,37)(H,36,39)
• InChIKey: FLWCYWXUCIRROA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)methyl]-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)methyl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094679) is 6-[2-amino-6-fluoro-5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]-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)methyl]-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)methyl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)N1CCC(Cc2ccc(-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)methyl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is FLWCYWXUCIRROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O/c1-17(2)38-11-8-18(9-12-38)13-22-4-3-20(15-26(22)30(32,33)34)24-16-25(28(35)37-27(24)31)19-5-6-23-21(14-19)7-10-36-29(23)39/h3-6,14-18H,7-13H2,1-2H3,(H2,35,37)(H,36,39).

What are the key properties of 6-[2-amino-6-fluoro-5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]-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)methyl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 540.61 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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)methyl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).