deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride

C60H87ClF6IN17O8 — CID 157255168

IUPACdeuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride
SMILESCCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ccc(C(F)(F)F)nn1.CCOC(=O)CCCCCCNc1cnccn1.Cl.Ic1cnccn1.O=C(CCCCCCN(c1cnccn1)c1ccc(C(F)(F)F)nn1)NO.[H][2H]
InChIInChI=1S/C18H22F3N5O2.C16H19F3N6O2.C13H21N3O2.C9H19NO2.C4H3IN2.ClH.H2/c1-2-28-17(27)7-5-3-4-6-12-26(16-13-22-10-11-23-16)15-9-8-14(24-25-15)18(19,20)21;17-16(18,19)12-6-7-13(23-22-12)25(14-11-20-8-9-21-14)10-4-2-1-3-5-15(26)24-27;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h8-11,13H,2-7,12H2,1H3;6-9,11,27H,1-5,10H2,(H,24,26);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;2*1H/i;;;;;;1+1
InChIKeyXEQVMVQYHPWLBX-KTTJZPQESA-N
MW1451.82 g/mol
LogP12.43
Rot. Bonds35

About deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride

deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride (PubChem CID 157255168) has the molecular formula C60H87ClF6IN17O8 and a molecular weight of 1451.82 g/mol. Its IUPAC name is deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride.

Molecular Properties

Compound Namedeuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride
PubChem CID157255168
Molecular FormulaC60H87ClF6IN17O8
Molecular Weight1451.82 g/mol
Exact Mass1450.56
IUPAC Namedeuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride
SMILESCCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ccc(C(F)(F)F)nn1.CCOC(=O)CCCCCCNc1cnccn1.Cl.Ic1cnccn1.O=C(CCCCCCN(c1cnccn1)c1ccc(C(F)(F)F)nn1)NO.[H][2H]
InChIInChI=1S/C18H22F3N5O2.C16H19F3N6O2.C13H21N3O2.C9H19NO2.C4H3IN2.ClH.H2/c1-2-28-17(27)7-5-3-4-6-12-26(16-13-22-10-11-23-16)15-9-8-14(24-25-15)18(19,20)21;17-16(18,19)12-6-7-13(23-22-12)25(14-11-20-8-9-21-14)10-4-2-1-3-5-15(26)24-27;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h8-11,13H,2-7,12H2,1H3;6-9,11,27H,1-5,10H2,(H,24,26);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;2*1H/i;;;;;;1+1
InChIKeyXEQVMVQYHPWLBX-KTTJZPQESA-N
XLogP12.43
TPSA327.44 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.82
LogP ≤ 512.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride with MolForge

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Related Compounds

7-[[6-(dimethylamino)pyridazin-3-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[6-(dimethylamino)pyridazin-3-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;hydrate;hydrochloride
CID 162102975

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride?
The IUPAC name of deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride (CID 157255168) is deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride.
What is the SMILES notation for deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride?
The canonical SMILES for deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride is CCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ccc(C(F)(F)F)nn1.CCOC(=O)CCCCCCNc1cnccn1.Cl.Ic1cnccn1.O=C(CCCCCCN(c1cnccn1)c1ccc(C(F)(F)F)nn1)NO.[H][2H].
What is the InChIKey of deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride?
The InChIKey is XEQVMVQYHPWLBX-KTTJZPQESA-N. The full InChI is InChI=1S/C18H22F3N5O2.C16H19F3N6O2.C13H21N3O2.C9H19NO2.C4H3IN2.ClH.H2/c1-2-28-17(27)7-5-3-4-6-12-26(16-13-22-10-11-23-16)15-9-8-14(24-25-15)18(19,20)21;17-16(18,19)12-6-7-13(23-22-12)25(14-11-20-8-9-21-14)10-4-2-1-3-5-15(26)24-27;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h8-11,13H,2-7,12H2,1H3;6-9,11,27H,1-5,10H2,(H,24,26);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;2*1H/i;;;;;;1+1.
What are the key properties of deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride?
deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride has a molecular weight of 1451.82 g/mol, XLogP of 12.43, 35 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;ethyl 7-aminoheptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;ethyl 7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanoate;N-hydroxy-7-[pyrazin-2-yl-[6-(trifluoromethyl)pyridazin-3-yl]amino]heptanamide;2-iodopyrazine;hydrochloride is sourced from PubChem (CID 157255168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).