2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate

C63H104ClFN6O11 — CID 159907491

About 2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate

2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate (PubChem CID 159907491) has the molecular formula C63H104ClFN6O11 and a molecular weight of 1176.01 g/mol. Its IUPAC name is 2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate.

Molecular Properties

• Compound Name: 2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate
• PubChem CID: 159907491
• Molecular Formula: C63H104ClFN6O11
• Molecular Weight: 1176.01 g/mol
• Exact Mass: 1174.74
• IUPAC Name: 2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate
• SMILES: CCC(O)C(C)C.CCC(O)C(C)C.CCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.CC[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C.CC[C@@H](O)C(C)C.CC[C@H](C(C)C)N1C(=O)c2ccccc2C1=O.CON(C)C(=O)C(C)C
• InChI: InChI=1S/C14H17NO2.C13H17NO4.C12H15ClFN3.C6H13NO2.3C6H14O/c1-4-12(9(2)3)15-13(16)10-7-5-6-8-11(10)14(15)17;1-4-12(9(2)3)18-13(15)10-5-7-11(8-6-10)14(16)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;3*1-4-6(7)5(2)3/h5-9,12H,4H2,1-3H3;5-9,12H,4H2,1-3H3;5,7,10H,4H2,1-3H3,(H,16,17);5H,1-4H3;3*5-7H,4H2,1-3H3/t12-;;10-;;6-;;/m1.1.1../s1
• InChIKey: NWTKSYIVJIEDOG-CGFFDDMBSA-N
• XLogP: 14.40
• TPSA: 245.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.01
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate?

The IUPAC name of 2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate (CID 159907491) is 2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate.

What is the SMILES notation for 2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate?

The canonical SMILES for 2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate is CCC(O)C(C)C.CCC(O)C(C)C.CCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.CC[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C.CC[C@@H](O)C(C)C.CC[C@H](C(C)C)N1C(=O)c2ccccc2C1=O.CON(C)C(=O)C(C)C.

What is the InChIKey of 2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate?

The InChIKey is NWTKSYIVJIEDOG-CGFFDDMBSA-N. The full InChI is InChI=1S/C14H17NO2.C13H17NO4.C12H15ClFN3.C6H13NO2.3C6H14O/c1-4-12(9(2)3)15-13(16)10-7-5-6-8-11(10)14(15)17;1-4-12(9(2)3)18-13(15)10-5-7-11(8-6-10)14(16)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;3*1-4-6(7)5(2)3/h5-9,12H,4H2,1-3H3;5-9,12H,4H2,1-3H3;5,7,10H,4H2,1-3H3,(H,16,17);5H,1-4H3;3*5-7H,4H2,1-3H3/t12-;;10-;;6-;;/m1.1.1../s1.

What are the key properties of 2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate?

2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate has a molecular weight of 1176.01 g/mol, XLogP of 14.40, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;bis(2-methylpentan-3-ol);(3R)-2-methylpentan-3-ol;2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate is sourced from PubChem (CID 159907491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).