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

C28H28F3N5O — CID 166094007

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

6-[2-amino-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094007) has the molecular formula C28H28F3N5O and a molecular weight of 507.56 g/mol. Its IUPAC name is 6-[2-amino-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094007
• Molecular Formula: C28H28F3N5O
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.22
• IUPAC Name: 6-[2-amino-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: Nc1nc(F)c(-c2ccc(N3CCN(CC4CC4(F)F)CC3)cc2)cc1-c1ccc2c(c1)CCNC2=O
• InChI: InChI=1S/C28H28F3N5O/c29-25-23(14-24(26(32)34-25)18-3-6-22-19(13-18)7-8-33-27(22)37)17-1-4-21(5-2-17)36-11-9-35(10-12-36)16-20-15-28(20,30)31/h1-6,13-14,20H,7-12,15-16H2,(H2,32,34)(H,33,37)
• InChIKey: DQGGOLIKCXLIPH-UHFFFAOYSA-N
• XLogP: 4.20
• 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	507.56
LogP ≤ 5	4.20
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-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094007) is 6-[2-amino-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

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

The canonical SMILES for 6-[2-amino-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCN(CC4CC4(F)F)CC3)cc2)cc1-c1ccc2c(c1)CCNC2=O.

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

The InChIKey is DQGGOLIKCXLIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O/c29-25-23(14-24(26(32)34-25)18-3-6-22-19(13-18)7-8-33-27(22)37)17-1-4-21(5-2-17)36-11-9-35(10-12-36)16-20-15-28(20,30)31/h1-6,13-14,20H,7-12,15-16H2,(H2,32,34)(H,33,37).

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

6-[2-amino-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 507.56 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).