1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide

C21H24FN5O3 — CID 25122973

About 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide

1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide (PubChem CID 25122973) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide
• PubChem CID: 25122973
• Molecular Formula: C21H24FN5O3
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.19
• IUPAC Name: 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide
• SMILES: NC(=O)C1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)C1
• InChI: InChI=1S/C21H24FN5O3/c22-16-6-5-12(10-17-18-14(4-1-7-24-18)20(29)26-25-17)9-15(16)21(30)27-8-2-3-13(11-27)19(23)28/h5-6,9,13,24H,1-4,7-8,10-11H2,(H2,23,28)(H,26,29)
• InChIKey: JXOMBJIVTURHDR-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide?

The IUPAC name of 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide (CID 25122973) is 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide is NC(=O)C1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)C1.

What is the InChIKey of 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide?

The InChIKey is JXOMBJIVTURHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c22-16-6-5-12(10-17-18-14(4-1-7-24-18)20(29)26-25-17)9-15(16)21(30)27-8-2-3-13(11-27)19(23)28/h5-6,9,13,24H,1-4,7-8,10-11H2,(H2,23,28)(H,26,29).

What are the key properties of 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide?

1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 25122973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).