(3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

C23H22BrFN4O2 — CID 95069406

About (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

(3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 95069406) has the molecular formula C23H22BrFN4O2 and a molecular weight of 485.36 g/mol. Its IUPAC name is (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 95069406
• Molecular Formula: C23H22BrFN4O2
• Molecular Weight: 485.36 g/mol
• Exact Mass: 484.09
• IUPAC Name: (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
• SMILES: O=C(NCc1cccc(Br)c1)[C@H]1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
• InChI: InChI=1S/C23H22BrFN4O2/c24-18-5-1-3-16(13-18)14-26-23(31)17-4-2-12-28(15-17)21-10-11-22(30)29(27-21)20-8-6-19(25)7-9-20/h1,3,5-11,13,17H,2,4,12,14-15H2,(H,26,31)/t17-/m0/s1
• InChIKey: RPPPGUJUSFEKGB-KRWDZBQOSA-N
• XLogP: 3.67
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.36
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (CID 95069406) is (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is O=C(NCc1cccc(Br)c1)[C@H]1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1.

What is the InChIKey of (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The InChIKey is RPPPGUJUSFEKGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22BrFN4O2/c24-18-5-1-3-16(13-18)14-26-23(31)17-4-2-12-28(15-17)21-10-11-22(30)29(27-21)20-8-6-19(25)7-9-20/h1,3,5-11,13,17H,2,4,12,14-15H2,(H,26,31)/t17-/m0/s1.

What are the key properties of (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

(3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 485.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95069406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).