N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide

C24H20FN7O — CID 135342710

About N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide

N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 135342710) has the molecular formula C24H20FN7O and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 135342710
• Molecular Formula: C24H20FN7O
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.17
• IUPAC Name: N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide
• SMILES: Cc1ccncc1-c1cc2cc(NC(=O)C3C(CC#N)C3c3cnc[nH]3)ncc2c(N)c1F
• InChI: InChI=1S/C24H20FN7O/c1-12-3-5-28-8-16(12)15-6-13-7-19(30-9-17(13)23(27)22(15)25)32-24(33)21-14(2-4-26)20(21)18-10-29-11-31-18/h3,5-11,14,20-21H,2,27H2,1H3,(H,29,31)(H,30,32,33)
• InChIKey: UUGHCRLSLXDYOV-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 133.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide (CID 135342710) is N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)C3C(CC#N)C3c3cnc[nH]3)ncc2c(N)c1F.

What is the InChIKey of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is UUGHCRLSLXDYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O/c1-12-3-5-28-8-16(12)15-6-13-7-19(30-9-17(13)23(27)22(15)25)32-24(33)21-14(2-4-26)20(21)18-10-29-11-31-18/h3,5-11,14,20-21H,2,27H2,1H3,(H,29,31)(H,30,32,33).

What are the key properties of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide?

N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135342710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).