2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate

C84H147ClFN7O11 — CID 160684010

IUPAC2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate
SMILESCCCC(=O)[C@@H](C)CC.CCCC(O)[C@@H](C)CC.CCCC(O)[C@@H](C)CC.CCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)CC.CCC[C@@H](N)[C@@H](C)CC.CCC[C@@H](Nc1nc(Cl)c(C#N)cc1F)[C@@H](C)CC.CCC[C@H]([C@@H](C)CC)N1C(=O)c2ccccc2C1=O.CC[C@H](C)C(=O)N(C)OC
InChIInChI=1S/C16H21NO2.C15H21NO4.C14H19ClFN3.C8H19N.2C8H18O.C8H16O.C7H15NO2/c1-4-8-14(11(3)5-2)17-15(18)12-9-6-7-10-13(12)16(17)19;1-4-6-14(11(3)5-2)20-15(17)12-7-9-13(10-8-12)16(18)19;1-4-6-12(9(3)5-2)18-14-11(16)7-10(8-17)13(15)19-14;4*1-4-6-8(9)7(3)5-2;1-5-6(2)7(9)8(3)10-4/h6-7,9-11,14H,4-5,8H2,1-3H3;7-11,14H,4-6H2,1-3H3;7,9,12H,4-6H2,1-3H3,(H,18,19);7-8H,4-6,9H2,1-3H3;2*7-9H,4-6H2,1-3H3;7H,4-6H2,1-3H3;6H,5H2,1-4H3/t11-,14+;11-,14?;9-,12+;7-,8+;2*7-,8?;7-;6-/m00000000/s1
InChIKeyRONDGJSOVRJGRV-ZBDNNMESSA-N
MW1485.59 g/mol
LogP21.84
Rot. Bonds37

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

2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate (PubChem CID 160684010) has the molecular formula C84H147ClFN7O11 and a molecular weight of 1485.59 g/mol. Its IUPAC name is 2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate
PubChem CID160684010
Molecular FormulaC84H147ClFN7O11
Molecular Weight1485.59 g/mol
Exact Mass1484.08
IUPAC Name2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate
SMILESCCCC(=O)[C@@H](C)CC.CCCC(O)[C@@H](C)CC.CCCC(O)[C@@H](C)CC.CCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)CC.CCC[C@@H](N)[C@@H](C)CC.CCC[C@@H](Nc1nc(Cl)c(C#N)cc1F)[C@@H](C)CC.CCC[C@H]([C@@H](C)CC)N1C(=O)c2ccccc2C1=O.CC[C@H](C)C(=O)N(C)OC
InChIInChI=1S/C16H21NO2.C15H21NO4.C14H19ClFN3.C8H19N.2C8H18O.C8H16O.C7H15NO2/c1-4-8-14(11(3)5-2)17-15(18)12-9-6-7-10-13(12)16(17)19;1-4-6-14(11(3)5-2)20-15(17)12-7-9-13(10-8-12)16(18)19;1-4-6-12(9(3)5-2)18-14-11(16)7-10(8-17)13(15)19-14;4*1-4-6-8(9)7(3)5-2;1-5-6(2)7(9)8(3)10-4/h6-7,9-11,14H,4-5,8H2,1-3H3;7-11,14H,4-6H2,1-3H3;7,9,12H,4-6H2,1-3H3,(H,18,19);7-8H,4-6,9H2,1-3H3;2*7-9H,4-6H2,1-3H3;7H,4-6H2,1-3H3;6H,5H2,1-4H3/t11-,14+;11-,14?;9-,12+;7-,8+;2*7-,8?;7-;6-/m00000000/s1
InChIKeyRONDGJSOVRJGRV-ZBDNNMESSA-N
XLogP21.84
TPSA268.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.59
LogP ≤ 521.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}

Analyze 2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate?
The IUPAC name of 2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate (CID 160684010) is 2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate.
What is the SMILES notation for 2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate?
The canonical SMILES for 2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate is CCCC(=O)[C@@H](C)CC.CCCC(O)[C@@H](C)CC.CCCC(O)[C@@H](C)CC.CCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)CC.CCC[C@@H](N)[C@@H](C)CC.CCC[C@@H](Nc1nc(Cl)c(C#N)cc1F)[C@@H](C)CC.CCC[C@H]([C@@H](C)CC)N1C(=O)c2ccccc2C1=O.CC[C@H](C)C(=O)N(C)OC.
What is the InChIKey of 2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate?
The InChIKey is RONDGJSOVRJGRV-ZBDNNMESSA-N. The full InChI is InChI=1S/C16H21NO2.C15H21NO4.C14H19ClFN3.C8H19N.2C8H18O.C8H16O.C7H15NO2/c1-4-8-14(11(3)5-2)17-15(18)12-9-6-7-10-13(12)16(17)19;1-4-6-14(11(3)5-2)20-15(17)12-7-9-13(10-8-12)16(18)19;1-4-6-12(9(3)5-2)18-14-11(16)7-10(8-17)13(15)19-14;4*1-4-6-8(9)7(3)5-2;1-5-6(2)7(9)8(3)10-4/h6-7,9-11,14H,4-5,8H2,1-3H3;7-11,14H,4-6H2,1-3H3;7,9,12H,4-6H2,1-3H3,(H,18,19);7-8H,4-6,9H2,1-3H3;2*7-9H,4-6H2,1-3H3;7H,4-6H2,1-3H3;6H,5H2,1-4H3/t11-,14+;11-,14?;9-,12+;7-,8+;2*7-,8?;7-;6-/m00000000/s1.
What are the key properties of 2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate?
2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate has a molecular weight of 1485.59 g/mol, XLogP of 21.84, 37 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-6-[[(3S,4R)-3-methylheptan-4-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3S,4R)-3-methylheptan-4-amine;bis((3S)-3-methylheptan-4-ol);(3S)-3-methylheptan-4-one;2-[(3S,4R)-3-methylheptan-4-yl]isoindole-1,3-dione;[(3S)-3-methylheptan-4-yl] 4-nitrobenzoate is sourced from PubChem (CID 160684010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).