[4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone

C31H33F2N7O2 — CID 86301214

About [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone

[4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone (PubChem CID 86301214) has the molecular formula C31H33F2N7O2 and a molecular weight of 573.65 g/mol. Its IUPAC name is [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone.

Molecular Properties

• Compound Name: [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
• PubChem CID: 86301214
• Molecular Formula: C31H33F2N7O2
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.27
• IUPAC Name: [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
• SMILES: COc1ccc(-c2cc(C)c3ncnc(N4CCc5ccc(C(=O)N6CCC(NCC(F)F)CC6)cc5C4)c3c2)nn1
• InChI: InChI=1S/C31H33F2N7O2/c1-19-13-22(26-5-6-28(42-2)38-37-26)15-25-29(19)35-18-36-30(25)40-10-7-20-3-4-21(14-23(20)17-40)31(41)39-11-8-24(9-12-39)34-16-27(32)33/h3-6,13-15,18,24,27,34H,7-12,16-17H2,1-2H3
• InChIKey: BNRLFZYSTDNPGC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?

The IUPAC name of [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone (CID 86301214) is [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone.

What is the SMILES notation for [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?

The canonical SMILES for [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone is COc1ccc(-c2cc(C)c3ncnc(N4CCc5ccc(C(=O)N6CCC(NCC(F)F)CC6)cc5C4)c3c2)nn1.

What is the InChIKey of [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?

The InChIKey is BNRLFZYSTDNPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7O2/c1-19-13-22(26-5-6-28(42-2)38-37-26)15-25-29(19)35-18-36-30(25)40-10-7-20-3-4-21(14-23(20)17-40)31(41)39-11-8-24(9-12-39)34-16-27(32)33/h3-6,13-15,18,24,27,34H,7-12,16-17H2,1-2H3.

What are the key properties of [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?

[4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone has a molecular weight of 573.65 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-difluoroethylamino)piperidin-1-yl]-[2-[6-(6-methoxypyridazin-3-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone is sourced from PubChem (CID 86301214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).