2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione

C44H74ClFN6O5 — CID 158426212

About 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione

2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione (PubChem CID 158426212) has the molecular formula C44H74ClFN6O5 and a molecular weight of 821.56 g/mol. Its IUPAC name is 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione
• PubChem CID: 158426212
• Molecular Formula: C44H74ClFN6O5
• Molecular Weight: 821.56 g/mol
• Exact Mass: 820.54
• IUPAC Name: 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione
• SMILES: CCC(O)C(C)C.CC[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O.CC[C@H](N)C(C)C.CC[C@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C.CON(C)C(=O)C(C)C
• InChI: InChI=1S/C14H17NO2.C12H15ClFN3.C6H13NO2.C6H15N.C6H14O/c1-4-12(9(2)3)15-13(16)10-7-5-6-8-11(10)14(15)17;1-4-10(7(2)3)16-12-9(14)5-8(6-15)11(13)17-12;1-5(2)6(8)7(3)9-4;2*1-4-6(7)5(2)3/h5-9,12H,4H2,1-3H3;5,7,10H,4H2,1-3H3,(H,16,17);5H,1-4H3;5-6H,4,7H2,1-3H3;5-7H,4H2,1-3H3/t12-;10-;;6-;/m00.0./s1
• InChIKey: HBBRMZAWSJKFLB-AYRGEXNUSA-N
• XLogP: 9.76
• TPSA: 161.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.56
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione (CID 158426212) is 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione is CCC(O)C(C)C.CC[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O.CC[C@H](N)C(C)C.CC[C@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C.CON(C)C(=O)C(C)C.

What is the InChIKey of 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione?

The InChIKey is HBBRMZAWSJKFLB-AYRGEXNUSA-N. The full InChI is InChI=1S/C14H17NO2.C12H15ClFN3.C6H13NO2.C6H15N.C6H14O/c1-4-12(9(2)3)15-13(16)10-7-5-6-8-11(10)14(15)17;1-4-10(7(2)3)16-12-9(14)5-8(6-15)11(13)17-12;1-5(2)6(8)7(3)9-4;2*1-4-6(7)5(2)3/h5-9,12H,4H2,1-3H3;5,7,10H,4H2,1-3H3,(H,16,17);5H,1-4H3;5-6H,4,7H2,1-3H3;5-7H,4H2,1-3H3/t12-;10-;;6-;/m00.0./s1.

What are the key properties of 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione?

2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione has a molecular weight of 821.56 g/mol, XLogP of 9.76, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 158426212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).