5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide

C23H14ClFN6O — CID 171527249

About 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide

5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide (PubChem CID 171527249) has the molecular formula C23H14ClFN6O and a molecular weight of 444.86 g/mol. Its IUPAC name is 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide
• PubChem CID: 171527249
• Molecular Formula: C23H14ClFN6O
• Molecular Weight: 444.86 g/mol
• Exact Mass: 444.09
• IUPAC Name: 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide
• SMILES: N#CNC(=O)c1cncc(-c2ccc3ncnc(N4CCc5cc(F)c(Cl)cc54)c3c2)c1
• InChI: InChI=1S/C23H14ClFN6O/c24-18-8-21-14(7-19(18)25)3-4-31(21)22-17-6-13(1-2-20(17)29-12-30-22)15-5-16(10-27-9-15)23(32)28-11-26/h1-2,5-10,12H,3-4H2,(H,28,32)
• InChIKey: NKSKGKYRZNFOCK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.86
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide?

The IUPAC name of 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide (CID 171527249) is 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide.

What is the SMILES notation for 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide?

The canonical SMILES for 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide is N#CNC(=O)c1cncc(-c2ccc3ncnc(N4CCc5cc(F)c(Cl)cc54)c3c2)c1.

What is the InChIKey of 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide?

The InChIKey is NKSKGKYRZNFOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN6O/c24-18-8-21-14(7-19(18)25)3-4-31(21)22-17-6-13(1-2-20(17)29-12-30-22)15-5-16(10-27-9-15)23(32)28-11-26/h1-2,5-10,12H,3-4H2,(H,28,32).

What are the key properties of 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide?

5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide has a molecular weight of 444.86 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-N-cyanopyridine-3-carboxamide is sourced from PubChem (CID 171527249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).