5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride

C34H50ClF2N5O6 — CID 159327453

IUPAC5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cn1.CCN(CC)C(=O)c1ccc(OC/C(=C/F)CN)cn1.Cl
InChIInChI=1S/C20H29FN2O4.C14H20FN3O2.ClH/c1-6-23(7-2)19(25)17-10-9-16(13-22-17)26-14-15(12-21)8-11-18(24)27-20(3,4)5;1-3-18(4-2)14(19)13-6-5-12(9-17-13)20-10-11(7-15)8-16;/h9-10,12-13H,6-8,11,14H2,1-5H3;5-7,9H,3-4,8,10,16H2,1-2H3;1H/b15-12+;11-7+;
InChIKeyMUZLRDMBZCROTA-SYMFNGTDSA-N
MW698.25 g/mol
LogP6.09
Rot. Bonds16

About 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride

5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride (PubChem CID 159327453) has the molecular formula C34H50ClF2N5O6 and a molecular weight of 698.25 g/mol. Its IUPAC name is 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride.

Molecular Properties

Compound Name5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride
PubChem CID159327453
Molecular FormulaC34H50ClF2N5O6
Molecular Weight698.25 g/mol
Exact Mass697.34
IUPAC Name5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cn1.CCN(CC)C(=O)c1ccc(OC/C(=C/F)CN)cn1.Cl
InChIInChI=1S/C20H29FN2O4.C14H20FN3O2.ClH/c1-6-23(7-2)19(25)17-10-9-16(13-22-17)26-14-15(12-21)8-11-18(24)27-20(3,4)5;1-3-18(4-2)14(19)13-6-5-12(9-17-13)20-10-11(7-15)8-16;/h9-10,12-13H,6-8,11,14H2,1-5H3;5-7,9H,3-4,8,10,16H2,1-2H3;1H/b15-12+;11-7+;
InChIKeyMUZLRDMBZCROTA-SYMFNGTDSA-N
XLogP6.09
TPSA137.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.25
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride with MolForge

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Related Compounds

tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate
CID 159327454
5-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;hydrochloride
CID 155141729
N-tert-butyl-5-[(2E)-2-(fluoromethylidene)butoxy]pyridine-2-carboxamide
CID 159419183
(E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid
CID 175184878
N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]propanamide;4-aminophenol;tert-butyl N-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;tert-butyl (E)-5-fluoro-4-[[4-(propanoylamino)phenoxy]methyl]pent-4-enoate;N-(4-hydroxyphenyl)propanamide;propanoyl propanoate;hydrochloride
CID 159977547
tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate
CID 157431598
tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
CID 158619679
tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
CID 160803357
tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate
CID 161410788
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
6-(diethylcarbamoyl)pyridine-3-carboxylic acid
CID 43427227
4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N,2-trimethylbenzamide
CID 123918652

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride?
The IUPAC name of 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride (CID 159327453) is 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride.
What is the SMILES notation for 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride?
The canonical SMILES for 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride is CCN(CC)C(=O)c1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cn1.CCN(CC)C(=O)c1ccc(OC/C(=C/F)CN)cn1.Cl.
What is the InChIKey of 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride?
The InChIKey is MUZLRDMBZCROTA-SYMFNGTDSA-N. The full InChI is InChI=1S/C20H29FN2O4.C14H20FN3O2.ClH/c1-6-23(7-2)19(25)17-10-9-16(13-22-17)26-14-15(12-21)8-11-18(24)27-20(3,4)5;1-3-18(4-2)14(19)13-6-5-12(9-17-13)20-10-11(7-15)8-16;/h9-10,12-13H,6-8,11,14H2,1-5H3;5-7,9H,3-4,8,10,16H2,1-2H3;1H/b15-12+;11-7+;.
What are the key properties of 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride?
5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride has a molecular weight of 698.25 g/mol, XLogP of 6.09, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride is sourced from PubChem (CID 159327453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).