6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione

C81H104Cl3F3N14O7 — CID 158889028

IUPAC6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione
SMILESCCCC[C@@H](C)CN1C(=O)c2ccccc2C1=O.CCCC[C@@H](C)CO.CCCC[C@@H](N)CN1C(=O)c2ccccc2C1=O.CCCC[C@H](CC)Nc1nc(Cl)c(C#N)cc1F.CCCC[C@H](CN)Nc1nc(Cl)c(C#N)cc1F.CCCC[C@H](CN1C(=O)c2ccccc2C1=O)Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C20H18ClFN4O2.C15H19NO2.C14H18N2O2.C13H17ClFN3.C12H16ClFN4.C7H16O/c1-2-3-6-13(24-18-16(22)9-12(10-23)17(21)25-18)11-26-19(27)14-7-4-5-8-15(14)20(26)28;1-3-4-7-11(2)10-16-14(17)12-8-5-6-9-13(12)15(16)18;1-2-3-6-10(15)9-16-13(17)11-7-4-5-8-12(11)14(16)18;1-3-5-6-10(4-2)17-13-11(15)7-9(8-16)12(14)18-13;1-2-3-4-9(7-16)17-12-10(14)5-8(6-15)11(13)18-12;1-3-4-5-7(2)6-8/h4-5,7-9,13H,2-3,6,11H2,1H3,(H,24,25);5-6,8-9,11H,3-4,7,10H2,1-2H3;4-5,7-8,10H,2-3,6,9,15H2,1H3;7,10H,3-6H2,1-2H3,(H,17,18);5,9H,2-4,7,16H2,1H3,(H,17,18);7-8H,3-6H2,1-2H3/t13-;11-;2*10-;9-;7-/m111011/s1
InChIKeyJDZLEBLKMNOLQD-XWGCIDNLSA-N
MW1549.17 g/mol
LogP17.53
Rot. Bonds33

About 6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione

6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione (PubChem CID 158889028) has the molecular formula C81H104Cl3F3N14O7 and a molecular weight of 1549.17 g/mol. Its IUPAC name is 6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione
PubChem CID158889028
Molecular FormulaC81H104Cl3F3N14O7
Molecular Weight1549.17 g/mol
Exact Mass1546.72
IUPAC Name6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione
SMILESCCCC[C@@H](C)CN1C(=O)c2ccccc2C1=O.CCCC[C@@H](C)CO.CCCC[C@@H](N)CN1C(=O)c2ccccc2C1=O.CCCC[C@H](CC)Nc1nc(Cl)c(C#N)cc1F.CCCC[C@H](CN)Nc1nc(Cl)c(C#N)cc1F.CCCC[C@H](CN1C(=O)c2ccccc2C1=O)Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C20H18ClFN4O2.C15H19NO2.C14H18N2O2.C13H17ClFN3.C12H16ClFN4.C7H16O/c1-2-3-6-13(24-18-16(22)9-12(10-23)17(21)25-18)11-26-19(27)14-7-4-5-8-15(14)20(26)28;1-3-4-7-11(2)10-16-14(17)12-8-5-6-9-13(12)15(16)18;1-2-3-6-10(15)9-16-13(17)11-7-4-5-8-12(11)14(16)18;1-3-5-6-10(4-2)17-13-11(15)7-9(8-16)12(14)18-13;1-2-3-4-9(7-16)17-12-10(14)5-8(6-15)11(13)18-12;1-3-4-5-7(2)6-8/h4-5,7-9,13H,2-3,6,11H2,1H3,(H,24,25);5-6,8-9,11H,3-4,7,10H2,1-2H3;4-5,7-8,10H,2-3,6,9,15H2,1H3;7,10H,3-6H2,1-2H3,(H,17,18);5,9H,2-4,7,16H2,1H3,(H,17,18);7-8H,3-6H2,1-2H3/t13-;11-;2*10-;9-;7-/m111011/s1
InChIKeyJDZLEBLKMNOLQD-XWGCIDNLSA-N
XLogP17.53
TPSA330.54 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001549.17
LogP ≤ 517.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione?
The IUPAC name of 6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione (CID 158889028) is 6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione.
What is the SMILES notation for 6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione?
The canonical SMILES for 6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione is CCCC[C@@H](C)CN1C(=O)c2ccccc2C1=O.CCCC[C@@H](C)CO.CCCC[C@@H](N)CN1C(=O)c2ccccc2C1=O.CCCC[C@H](CC)Nc1nc(Cl)c(C#N)cc1F.CCCC[C@H](CN)Nc1nc(Cl)c(C#N)cc1F.CCCC[C@H](CN1C(=O)c2ccccc2C1=O)Nc1nc(Cl)c(C#N)cc1F.
What is the InChIKey of 6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione?
The InChIKey is JDZLEBLKMNOLQD-XWGCIDNLSA-N. The full InChI is InChI=1S/C20H18ClFN4O2.C15H19NO2.C14H18N2O2.C13H17ClFN3.C12H16ClFN4.C7H16O/c1-2-3-6-13(24-18-16(22)9-12(10-23)17(21)25-18)11-26-19(27)14-7-4-5-8-15(14)20(26)28;1-3-4-7-11(2)10-16-14(17)12-8-5-6-9-13(12)15(16)18;1-2-3-6-10(15)9-16-13(17)11-7-4-5-8-12(11)14(16)18;1-3-5-6-10(4-2)17-13-11(15)7-9(8-16)12(14)18-13;1-2-3-4-9(7-16)17-12-10(14)5-8(6-15)11(13)18-12;1-3-4-5-7(2)6-8/h4-5,7-9,13H,2-3,6,11H2,1H3,(H,24,25);5-6,8-9,11H,3-4,7,10H2,1-2H3;4-5,7-8,10H,2-3,6,9,15H2,1H3;7,10H,3-6H2,1-2H3,(H,17,18);5,9H,2-4,7,16H2,1H3,(H,17,18);7-8H,3-6H2,1-2H3/t13-;11-;2*10-;9-;7-/m111011/s1.
What are the key properties of 6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione?
6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione has a molecular weight of 1549.17 g/mol, XLogP of 17.53, 33 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-1-aminohexan-2-yl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile;2-[(2R)-2-aminohexyl]isoindole-1,3-dione;2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)hexan-2-yl]amino]-5-fluoropyridine-3-carbonitrile;2-chloro-5-fluoro-6-[[(3S)-heptan-3-yl]amino]pyridine-3-carbonitrile;(2R)-2-methylhexan-1-ol;2-[(2R)-2-methylhexyl]isoindole-1,3-dione is sourced from PubChem (CID 158889028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).