N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide

C28H33F3N6O — CID 178011241

About N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide

N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide (PubChem CID 178011241) has the molecular formula C28H33F3N6O and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 178011241
• Molecular Formula: C28H33F3N6O
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.27
• IUPAC Name: N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide
• SMILES: C=C(c1nc(/C=C/CNC(=O)c2cnn(C)c2)cc2c(NC3CCN(C)CCC3C)cccc12)C(F)(F)F
• InChI: InChI=1S/C28H33F3N6O/c1-18-10-13-36(3)14-11-24(18)35-25-9-5-8-22-23(25)15-21(34-26(22)19(2)28(29,30)31)7-6-12-32-27(38)20-16-33-37(4)17-20/h5-9,15-18,24,35H,2,10-14H2,1,3-4H3,(H,32,38)/b7-6+
• InChIKey: AERUCCKBDRZQHK-VOTSOKGWSA-N
• XLogP: 5.13
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide (CID 178011241) is N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide is C=C(c1nc(/C=C/CNC(=O)c2cnn(C)c2)cc2c(NC3CCN(C)CCC3C)cccc12)C(F)(F)F.

What is the InChIKey of N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide?

The InChIKey is AERUCCKBDRZQHK-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H33F3N6O/c1-18-10-13-36(3)14-11-24(18)35-25-9-5-8-22-23(25)15-21(34-26(22)19(2)28(29,30)31)7-6-12-32-27(38)20-16-33-37(4)17-20/h5-9,15-18,24,35H,2,10-14H2,1,3-4H3,(H,32,38)/b7-6+.

What are the key properties of N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide?

N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 526.61 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 178011241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).