[amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium

C29H34F9N8O3+ — CID 143119788

IUPAC[amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium
SMILESCC[C@@H]1C[C@H](/[N+](Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(\N)N/N=N/C)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN1CCOCC1
InChIInChI=1S/C29H33F9N8O3/c1-3-20-15-22(45(25(39)42-43-40-2)16-17-12-18(27(30,31)32)14-19(13-17)28(33,34)35)24-21(4-5-23(41-24)29(36,37)38)46(20)26(47)49-11-8-44-6-9-48-10-7-44/h4-5,12-14,20,22H,3,6-11,15-16H2,1-2H3,(H2,39,40,42)/p+1/t20-,22+/m1/s1
InChIKeyQAARKBNJXLEJGO-IRLDBZIGSA-O
MW713.63 g/mol
LogP5.75
Rot. Bonds8

About [amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium

[amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium (PubChem CID 143119788) has the molecular formula C29H34F9N8O3+ and a molecular weight of 713.63 g/mol. Its IUPAC name is [amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium.

Molecular Properties

Compound Name[amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium
PubChem CID143119788
Molecular FormulaC29H34F9N8O3+
Molecular Weight713.63 g/mol
Exact Mass713.26
IUPAC Name[amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium
SMILESCC[C@@H]1C[C@H](/[N+](Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(\N)N/N=N/C)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN1CCOCC1
InChIInChI=1S/C29H33F9N8O3/c1-3-20-15-22(45(25(39)42-43-40-2)16-17-12-18(27(30,31)32)14-19(13-17)28(33,34)35)24-21(4-5-23(41-24)29(36,37)38)46(20)26(47)49-11-8-44-6-9-48-10-7-44/h4-5,12-14,20,22H,3,6-11,15-16H2,1-2H3,(H2,39,40,42)/p+1/t20-,22+/m1/s1
InChIKeyQAARKBNJXLEJGO-IRLDBZIGSA-O
XLogP5.75
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.63
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium?
The IUPAC name of [amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium (CID 143119788) is [amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium.
What is the SMILES notation for [amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium?
The canonical SMILES for [amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium is CC[C@@H]1C[C@H](/[N+](Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C(\N)N/N=N/C)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN1CCOCC1.
What is the InChIKey of [amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium?
The InChIKey is QAARKBNJXLEJGO-IRLDBZIGSA-O. The full InChI is InChI=1S/C29H33F9N8O3/c1-3-20-15-22(45(25(39)42-43-40-2)16-17-12-18(27(30,31)32)14-19(13-17)28(33,34)35)24-21(4-5-23(41-24)29(36,37)38)46(20)26(47)49-11-8-44-6-9-48-10-7-44/h4-5,12-14,20,22H,3,6-11,15-16H2,1-2H3,(H2,39,40,42)/p+1/t20-,22+/m1/s1.
What are the key properties of [amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium?
[amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium has a molecular weight of 713.63 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(2-methyliminohydrazinyl)methylidene]-[[3,5-bis(trifluoromethyl)phenyl]methyl]-[(2R,4S)-2-ethyl-1-(2-morpholin-4-ylethoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]azanium is sourced from PubChem (CID 143119788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).