6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide

C26H22FN5O3 — CID 118556611

About 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide

6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide (PubChem CID 118556611) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
• PubChem CID: 118556611
• Molecular Formula: C26H22FN5O3
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.17
• IUPAC Name: 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
• SMILES: CC(C)(O)Cn1nc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c2ccc(F)cc21
• InChI: InChI=1S/C26H22FN5O3/c1-26(2,35)14-32-21-13-16(27)9-12-20(21)23(31-32)25(34)28-17-10-7-15(8-11-17)22-18-5-3-4-6-19(18)24(33)30-29-22/h3-13,35H,14H2,1-2H3,(H,28,34)(H,30,33)
• InChIKey: MTFBMNPMFFJQRM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?

The IUPAC name of 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide (CID 118556611) is 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide.

What is the SMILES notation for 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?

The canonical SMILES for 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide is CC(C)(O)Cn1nc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c2ccc(F)cc21.

What is the InChIKey of 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?

The InChIKey is MTFBMNPMFFJQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c1-26(2,35)14-32-21-13-16(27)9-12-20(21)23(31-32)25(34)28-17-10-7-15(8-11-17)22-18-5-3-4-6-19(18)24(33)30-29-22/h3-13,35H,14H2,1-2H3,(H,28,34)(H,30,33).

What are the key properties of 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?

6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide has a molecular weight of 471.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 118556611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).