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

C83H145ClFN7O11 — CID 160549762

IUPAC2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate
SMILESCCCCC(=O)C(C)C.CCCCC(O)C(C)C.CCCCC(O)C(C)C.CCCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.CCCC[C@@H](N)C(C)C.CCCC[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C.CCCC[C@H](C(C)C)N1C(=O)c2ccccc2C1=O.CON(C)C(=O)C(C)C
InChIInChI=1S/C16H21NO2.C15H21NO4.C14H19ClFN3.C8H19N.2C8H18O.C8H16O.C6H13NO2/c1-4-5-10-14(11(2)3)17-15(18)12-8-6-7-9-13(12)16(17)19;1-4-5-6-14(11(2)3)20-15(17)12-7-9-13(10-8-12)16(18)19;1-4-5-6-12(9(2)3)18-14-11(16)7-10(8-17)13(15)19-14;4*1-4-5-6-8(9)7(2)3;1-5(2)6(8)7(3)9-4/h6-9,11,14H,4-5,10H2,1-3H3;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;5H,1-4H3/t14-;;12-;8-;;;;/m1.11..../s1
InChIKeyQXXDCZGUJCYTFK-LCFPEBKJSA-N
MW1471.56 g/mol
LogP21.45
Rot. Bonds36

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

2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate (PubChem CID 160549762) has the molecular formula C83H145ClFN7O11 and a molecular weight of 1471.56 g/mol. Its IUPAC name is 2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate.

Molecular Properties

Compound Name2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate
PubChem CID160549762
Molecular FormulaC83H145ClFN7O11
Molecular Weight1471.56 g/mol
Exact Mass1470.07
IUPAC Name2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate
SMILESCCCCC(=O)C(C)C.CCCCC(O)C(C)C.CCCCC(O)C(C)C.CCCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.CCCC[C@@H](N)C(C)C.CCCC[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C.CCCC[C@H](C(C)C)N1C(=O)c2ccccc2C1=O.CON(C)C(=O)C(C)C
InChIInChI=1S/C16H21NO2.C15H21NO4.C14H19ClFN3.C8H19N.2C8H18O.C8H16O.C6H13NO2/c1-4-5-10-14(11(2)3)17-15(18)12-8-6-7-9-13(12)16(17)19;1-4-5-6-14(11(2)3)20-15(17)12-7-9-13(10-8-12)16(18)19;1-4-5-6-12(9(2)3)18-14-11(16)7-10(8-17)13(15)19-14;4*1-4-5-6-8(9)7(2)3;1-5(2)6(8)7(3)9-4/h6-9,11,14H,4-5,10H2,1-3H3;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;5H,1-4H3/t14-;;12-;8-;;;;/m1.11..../s1
InChIKeyQXXDCZGUJCYTFK-LCFPEBKJSA-N
XLogP21.45
TPSA268.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.56
LogP ≤ 521.45
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-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate with MolForge

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Related Compounds

2-chloro-6-[[(3R)-2,5-dimethylhexan-3-yl]amino]-5-fluoropyridine-3-carbonitrile;(3R)-2,5-dimethylhexan-3-amine;bis(2,5-dimethylhexan-3-ol);2,5-dimethylhexan-3-one;2-[(3R)-2,5-dimethylhexan-3-yl]isoindole-1,3-dione;2,5-dimethylhexan-3-yl 4-nitrobenzoate;N-methoxy-N,2-dimethylpropanamide
CID 157439554
2-chloro-5-fluoro-6-[[(1S)-2-methyl-1-phenylpropyl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(1S)-2-methyl-1-phenylpropan-1-amine;2-methyl-1-phenylpropan-1-ol;2-[(1S)-2-methyl-1-phenylpropyl]isoindole-1,3-dione
CID 158217889
(3R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-3-amine;bis(6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-3-ol);2-[(3R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-3-yl]isoindole-1,3-dione;[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-3-yl] 4-nitrobenzoate;2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;5-methylhexane-1,4-diol;2-methylhex-5-en-3-one
CID 158606565
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
2-chloro-5-fluoro-6-[[(3R)-2-methylhexan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylhexan-3-amine;bis(2-methylhexan-3-ol);2-methylhexan-3-one;2-[(3R)-2-methylhexan-3-yl]isoindole-1,3-dione;2-methylhexan-3-yl 4-nitrobenzoate
CID 160346353
2-chloro-6-[[(1S)-1-cyclobutyl-2-methylpropyl]amino]-5-fluoropyridine-3-carbonitrile;(1S)-1-cyclobutyl-2-methylpropan-1-amine;bis(1-cyclobutyl-2-methylpropan-1-ol);2-[(1S)-1-cyclobutyl-2-methylpropyl]isoindole-1,3-dione;(1-cyclobutyl-2-methylpropyl) 4-nitrobenzoate;N-methoxy-N,2-dimethylpropanamide
CID 160616063
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
2-chloro-6-[[(1S,2S)-1-cyclopropyl-2-methylbutyl]amino]-5-fluoropyridine-3-carbonitrile;(1S,2S)-1-cyclopropyl-2-methylbutan-1-amine;bis((2S)-1-cyclopropyl-2-methylbutan-1-ol);(2S)-1-cyclopropyl-2-methylbutan-1-one;2-[(1S,2S)-1-cyclopropyl-2-methylbutyl]isoindole-1,3-dione;[(2S)-1-cyclopropyl-2-methylbutyl] 4-nitrobenzoate;(2S)-N-methoxy-N,2-dimethylbutanamide
CID 160810153
2-chloro-6-(2,4-dimethylpentan-3-ylamino)-5-fluoropyridine-3-carbonitrile;2,4-dimethylpentan-3-amine;bis(2,4-dimethylpentan-3-ol);2,4-dimethylpentan-3-one;2-(2,4-dimethylpentan-3-yl)isoindole-1,3-dione;2,4-dimethylpentan-3-yl 4-nitrobenzoate;N-methoxy-N,2-dimethylpropanamide
CID 160957658
2-chloro-5-fluoro-6-[[(3R)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylpentan-3-amine;bis(2-methylpentan-3-ol);2-[(3R)-2-methylpentan-3-yl]isoindole-1,3-dione;2-methylpentan-3-yl 4-nitrobenzoate
CID 161399342
2-chloro-6-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;(2R)-1-cyclopropyl-3-methylbutan-2-amine;bis(1-cyclopropyl-3-methylbutan-2-ol);2-[(2R)-1-cyclopropyl-3-methylbutan-2-yl]isoindole-1,3-dione;(1-cyclopropyl-3-methylbutan-2-yl) 4-nitrobenzoate;N-methoxy-N,2-dimethylpropanamide
CID 161433942
2-chloro-5-fluoro-6-[[(3R,4S)-4-methylhexan-3-yl]amino]pyridine-3-carbonitrile;(2S)-N-methoxy-N,2-dimethylbutanamide;(3R,4S)-4-methylhexan-3-amine;bis((4S)-4-methylhexan-3-ol);(4S)-4-methylhexan-3-one;2-[(3R,4S)-4-methylhexan-3-yl]isoindole-1,3-dione;[(4S)-4-methylhexan-3-yl] 4-nitrobenzoate
CID 161557421

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate?
The IUPAC name of 2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate (CID 160549762) is 2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate.
What is the SMILES notation for 2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate?
The canonical SMILES for 2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate is CCCCC(=O)C(C)C.CCCCC(O)C(C)C.CCCCC(O)C(C)C.CCCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.CCCC[C@@H](N)C(C)C.CCCC[C@@H](Nc1nc(Cl)c(C#N)cc1F)C(C)C.CCCC[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-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate?
The InChIKey is QXXDCZGUJCYTFK-LCFPEBKJSA-N. The full InChI is InChI=1S/C16H21NO2.C15H21NO4.C14H19ClFN3.C8H19N.2C8H18O.C8H16O.C6H13NO2/c1-4-5-10-14(11(2)3)17-15(18)12-8-6-7-9-13(12)16(17)19;1-4-5-6-14(11(2)3)20-15(17)12-7-9-13(10-8-12)16(18)19;1-4-5-6-12(9(2)3)18-14-11(16)7-10(8-17)13(15)19-14;4*1-4-5-6-8(9)7(2)3;1-5(2)6(8)7(3)9-4/h6-9,11,14H,4-5,10H2,1-3H3;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;5H,1-4H3/t14-;;12-;8-;;;;/m1.11..../s1.
What are the key properties of 2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate?
2-chloro-5-fluoro-6-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate has a molecular weight of 1471.56 g/mol, XLogP of 21.45, 36 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-[[(3R)-2-methylheptan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3R)-2-methylheptan-3-amine;bis(2-methylheptan-3-ol);2-methylheptan-3-one;2-[(3R)-2-methylheptan-3-yl]isoindole-1,3-dione;2-methylheptan-3-yl 4-nitrobenzoate is sourced from PubChem (CID 160549762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).