N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

C30H26F2N8O3 — CID 118172979

About N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide (PubChem CID 118172979) has the molecular formula C30H26F2N8O3 and a molecular weight of 584.59 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
• PubChem CID: 118172979
• Molecular Formula: C30H26F2N8O3
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.21
• IUPAC Name: N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
• SMILES: Cn1cc(-c2nc(C(=O)Nc3cc4cn(CC(=O)N5CCN(C(=O)c6ccccc6)CC5)nc4cc3F)ccc2F)cn1
• InChI: InChI=1S/C30H26F2N8O3/c1-37-16-21(15-33-37)28-22(31)7-8-24(34-28)29(42)35-26-13-20-17-40(36-25(20)14-23(26)32)18-27(41)38-9-11-39(12-10-38)30(43)19-5-3-2-4-6-19/h2-8,13-17H,9-12,18H2,1H3,(H,35,42)
• InChIKey: WQAHWFOFRZUDNO-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 118.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide (CID 118172979) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide is Cn1cc(-c2nc(C(=O)Nc3cc4cn(CC(=O)N5CCN(C(=O)c6ccccc6)CC5)nc4cc3F)ccc2F)cn1.

What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

The InChIKey is WQAHWFOFRZUDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8O3/c1-37-16-21(15-33-37)28-22(31)7-8-24(34-28)29(42)35-26-13-20-17-40(36-25(20)14-23(26)32)18-27(41)38-9-11-39(12-10-38)30(43)19-5-3-2-4-6-19/h2-8,13-17H,9-12,18H2,1H3,(H,35,42).

What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide has a molecular weight of 584.59 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 118172979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).