3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid

C14H13ClFN5O2 — CID 141437405

About 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid

3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 141437405) has the molecular formula C14H13ClFN5O2 and a molecular weight of 337.74 g/mol. Its IUPAC name is 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid
• PubChem CID: 141437405
• Molecular Formula: C14H13ClFN5O2
• Molecular Weight: 337.74 g/mol
• Exact Mass: 337.07
• IUPAC Name: 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid
• SMILES: O=C(O)N1CC(F)=CC(CNc2nc(Cl)cc3nccnc23)C1
• InChI: InChI=1S/C14H13ClFN5O2/c15-11-4-10-12(18-2-1-17-10)13(20-11)19-5-8-3-9(16)7-21(6-8)14(22)23/h1-4,8H,5-7H2,(H,19,20)(H,22,23)
• InChIKey: NJEQRROXGILZDN-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.74
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The IUPAC name of 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 141437405) is 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid.

What is the SMILES notation for 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The canonical SMILES for 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC(F)=CC(CNc2nc(Cl)cc3nccnc23)C1.

What is the InChIKey of 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The InChIKey is NJEQRROXGILZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5O2/c15-11-4-10-12(18-2-1-17-10)13(20-11)19-5-8-3-9(16)7-21(6-8)14(22)23/h1-4,8H,5-7H2,(H,19,20)(H,22,23).

What are the key properties of 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid?

3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 337.74 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 141437405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).