(1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide

C21H21BrFN5O3 — CID 129268655

IUPAC(1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide
SMILESC=C/C(C#N)=N\OCCN(C)C(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N
InChIInChI=1S/C21H21BrFN5O3/c1-4-16(11-24)27-30-8-7-28(3)21(29)17-6-5-15(23)10-18(17)13(2)31-19-9-14(22)12-26-20(19)25/h4-6,9-10,12-13H,1,7-8H2,2-3H3,(H2,25,26)/b27-16+/t13-/m1/s1
InChIKeyUSSFTBMFGZLMOG-SAWHOSGNSA-N
MW490.33 g/mol
LogP3.86
Rot. Bonds9

About (1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide

(1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide (PubChem CID 129268655) has the molecular formula C21H21BrFN5O3 and a molecular weight of 490.33 g/mol. Its IUPAC name is (1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide
PubChem CID129268655
Molecular FormulaC21H21BrFN5O3
Molecular Weight490.33 g/mol
Exact Mass489.08
IUPAC Name(1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide
SMILESC=C/C(C#N)=N\OCCN(C)C(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N
InChIInChI=1S/C21H21BrFN5O3/c1-4-16(11-24)27-30-8-7-28(3)21(29)17-6-5-15(23)10-18(17)13(2)31-19-9-14(22)12-26-20(19)25/h4-6,9-10,12-13H,1,7-8H2,2-3H3,(H2,25,26)/b27-16+/t13-/m1/s1
InChIKeyUSSFTBMFGZLMOG-SAWHOSGNSA-N
XLogP3.86
TPSA113.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide?
The IUPAC name of (1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide (CID 129268655) is (1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide.
What is the SMILES notation for (1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide?
The canonical SMILES for (1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide is C=C/C(C#N)=N\OCCN(C)C(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N.
What is the InChIKey of (1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide?
The InChIKey is USSFTBMFGZLMOG-SAWHOSGNSA-N. The full InChI is InChI=1S/C21H21BrFN5O3/c1-4-16(11-24)27-30-8-7-28(3)21(29)17-6-5-15(23)10-18(17)13(2)31-19-9-14(22)12-26-20(19)25/h4-6,9-10,12-13H,1,7-8H2,2-3H3,(H2,25,26)/b27-16+/t13-/m1/s1.
What are the key properties of (1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide?
(1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide has a molecular weight of 490.33 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide is sourced from PubChem (CID 129268655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).