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

C76H131ClFN7O11 — CID 160957658

IUPAC2-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
SMILESCC(C)C(=O)C(C)C.CC(C)C(C(C)C)N1C(=O)c2ccccc2C1=O.CC(C)C(N)C(C)C.CC(C)C(Nc1nc(Cl)c(C#N)cc1F)C(C)C.CC(C)C(O)C(C)C.CC(C)C(O)C(C)C.CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.CON(C)C(=O)C(C)C
InChIInChI=1S/C15H19NO2.C14H19NO4.C13H17ClFN3.C7H17N.2C7H16O.C7H14O.C6H13NO2/c1-9(2)13(10(3)4)16-14(17)11-7-5-6-8-12(11)15(16)18;1-9(2)13(10(3)4)19-14(16)11-5-7-12(8-6-11)15(17)18;1-7(2)11(8(3)4)17-13-10(15)5-9(6-16)12(14)18-13;4*1-5(2)7(8)6(3)4;1-5(2)6(8)7(3)9-4/h5-10,13H,1-4H3;5-10,13H,1-4H3;5,7-8,11H,1-4H3,(H,17,18);5-7H,8H2,1-4H3;2*5-8H,1-4H3;5-6H,1-4H3;5H,1-4H3
InChIKeySWPHWIKYVHCWOO-UHFFFAOYSA-N
MW1373.37 g/mol
LogP17.71
Rot. Bonds22

About 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

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 (PubChem CID 160957658) has the molecular formula C76H131ClFN7O11 and a molecular weight of 1373.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160957658
Molecular FormulaC76H131ClFN7O11
Molecular Weight1373.37 g/mol
Exact Mass1371.96
IUPAC Name2-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
SMILESCC(C)C(=O)C(C)C.CC(C)C(C(C)C)N1C(=O)c2ccccc2C1=O.CC(C)C(N)C(C)C.CC(C)C(Nc1nc(Cl)c(C#N)cc1F)C(C)C.CC(C)C(O)C(C)C.CC(C)C(O)C(C)C.CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.CON(C)C(=O)C(C)C
InChIInChI=1S/C15H19NO2.C14H19NO4.C13H17ClFN3.C7H17N.2C7H16O.C7H14O.C6H13NO2/c1-9(2)13(10(3)4)16-14(17)11-7-5-6-8-12(11)15(16)18;1-9(2)13(10(3)4)19-14(16)11-5-7-12(8-6-11)15(17)18;1-7(2)11(8(3)4)17-13-10(15)5-9(6-16)12(14)18-13;4*1-5(2)7(8)6(3)4;1-5(2)6(8)7(3)9-4/h5-10,13H,1-4H3;5-10,13H,1-4H3;5,7-8,11H,1-4H3,(H,17,18);5-7H,8H2,1-4H3;2*5-8H,1-4H3;5-6H,1-4H3;5H,1-4H3
InChIKeySWPHWIKYVHCWOO-UHFFFAOYSA-N
XLogP17.71
TPSA268.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.37
LogP ≤ 517.71
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-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 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-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
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-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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)C(C)C.CC(C)C(C(C)C)N1C(=O)c2ccccc2C1=O.CC(C)C(N)C(C)C.CC(C)C(Nc1nc(Cl)c(C#N)cc1F)C(C)C.CC(C)C(O)C(C)C.CC(C)C(O)C(C)C.CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.CON(C)C(=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is SWPHWIKYVHCWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2.C14H19NO4.C13H17ClFN3.C7H17N.2C7H16O.C7H14O.C6H13NO2/c1-9(2)13(10(3)4)16-14(17)11-7-5-6-8-12(11)15(16)18;1-9(2)13(10(3)4)19-14(16)11-5-7-12(8-6-11)15(17)18;1-7(2)11(8(3)4)17-13-10(15)5-9(6-16)12(14)18-13;4*1-5(2)7(8)6(3)4;1-5(2)6(8)7(3)9-4/h5-10,13H,1-4H3;5-10,13H,1-4H3;5,7-8,11H,1-4H3,(H,17,18);5-7H,8H2,1-4H3;2*5-8H,1-4H3;5-6H,1-4H3;5H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1373.37 g/mol, XLogP of 17.71, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160957658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).