3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one

C31H28ClF2N5O — CID 146978694

About 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one

3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one (PubChem CID 146978694) has the molecular formula C31H28ClF2N5O and a molecular weight of 560.05 g/mol. Its IUPAC name is 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one
• PubChem CID: 146978694
• Molecular Formula: C31H28ClF2N5O
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.20
• IUPAC Name: 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one
• SMILES: CC1=C(C(=O)C(F)(F)CN2CCc3c(cccc3Nc3ccc(Cl)c(-c4ncc(-c5ccccc5)[nH]4)c3)C2)CN1
• InChI: InChI=1S/C31H28ClF2N5O/c1-19-25(15-35-19)29(40)31(33,34)18-39-13-12-23-21(17-39)8-5-9-27(23)37-22-10-11-26(32)24(14-22)30-36-16-28(38-30)20-6-3-2-4-7-20/h2-11,14,16,35,37H,12-13,15,17-18H2,1H3,(H,36,38)
• InChIKey: ANWNSNMNJNPEQG-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 73.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one?

The IUPAC name of 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one (CID 146978694) is 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one.

What is the SMILES notation for 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one?

The canonical SMILES for 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one is CC1=C(C(=O)C(F)(F)CN2CCc3c(cccc3Nc3ccc(Cl)c(-c4ncc(-c5ccccc5)[nH]4)c3)C2)CN1.

What is the InChIKey of 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one?

The InChIKey is ANWNSNMNJNPEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF2N5O/c1-19-25(15-35-19)29(40)31(33,34)18-39-13-12-23-21(17-39)8-5-9-27(23)37-22-10-11-26(32)24(14-22)30-36-16-28(38-30)20-6-3-2-4-7-20/h2-11,14,16,35,37H,12-13,15,17-18H2,1H3,(H,36,38).

What are the key properties of 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one?

3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one has a molecular weight of 560.05 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one is sourced from PubChem (CID 146978694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).