5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile

C25H29BrN6O3 — CID 175635609

About 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile

5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile (PubChem CID 175635609) has the molecular formula C25H29BrN6O3 and a molecular weight of 541.45 g/mol. Its IUPAC name is 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile
• PubChem CID: 175635609
• Molecular Formula: C25H29BrN6O3
• Molecular Weight: 541.45 g/mol
• Exact Mass: 540.15
• IUPAC Name: 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile
• SMILES: CN(O)c1cc(Br)cc(C(=O)N2CCCCC2)c1N[C@@H]1CCCN(C(=O)c2cncc(C#N)c2)C1
• InChI: InChI=1S/C25H29BrN6O3/c1-30(35)22-12-19(26)11-21(25(34)31-7-3-2-4-8-31)23(22)29-20-6-5-9-32(16-20)24(33)18-10-17(13-27)14-28-15-18/h10-12,14-15,20,29,35H,2-9,16H2,1H3/t20-/m1/s1
• InChIKey: FWEMCWGOZLVRFJ-HXUWFJFHSA-N
• XLogP: 3.88
• TPSA: 112.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile (CID 175635609) is 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile is CN(O)c1cc(Br)cc(C(=O)N2CCCCC2)c1N[C@@H]1CCCN(C(=O)c2cncc(C#N)c2)C1.

What is the InChIKey of 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile?

The InChIKey is FWEMCWGOZLVRFJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29BrN6O3/c1-30(35)22-12-19(26)11-21(25(34)31-7-3-2-4-8-31)23(22)29-20-6-5-9-32(16-20)24(33)18-10-17(13-27)14-28-15-18/h10-12,14-15,20,29,35H,2-9,16H2,1H3/t20-/m1/s1.

What are the key properties of 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile?

5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile has a molecular weight of 541.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[4-bromo-2-[hydroxy(methyl)amino]-6-(piperidine-1-carbonyl)anilino]piperidine-1-carbonyl]pyridine-3-carbonitrile is sourced from PubChem (CID 175635609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).