(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H20BrFN6O3 — CID 90071487

IUPAC(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccc(F)cc1NCC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C21H20BrFN6O3/c22-16-2-1-3-17(27-16)28-21(32)15-7-10-6-14(10)29(15)18(30)9-26-13-8-11(23)4-5-12(13)19(24)20(25)31/h1-5,8,10,14-15,24,26H,6-7,9H2,(H2,25,31)(H,27,28,32)/b24-19-/t10-,14-,15+/m1/s1
InChIKeyYCBQSFYIYZZOPJ-KAXXYSMLSA-N
MW503.33 g/mol
LogP1.88
Rot. Bonds7

About (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 90071487) has the molecular formula C21H20BrFN6O3 and a molecular weight of 503.33 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID90071487
Molecular FormulaC21H20BrFN6O3
Molecular Weight503.33 g/mol
Exact Mass502.08
IUPAC Name(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccc(F)cc1NCC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C21H20BrFN6O3/c22-16-2-1-3-17(27-16)28-21(32)15-7-10-6-14(10)29(15)18(30)9-26-13-8-11(23)4-5-12(13)19(24)20(25)31/h1-5,8,10,14-15,24,26H,6-7,9H2,(H2,25,31)(H,27,28,32)/b24-19-/t10-,14-,15+/m1/s1
InChIKeyYCBQSFYIYZZOPJ-KAXXYSMLSA-N
XLogP1.88
TPSA141.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.33
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 90071487) is (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\C(N)=O)c1ccc(F)cc1NCC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YCBQSFYIYZZOPJ-KAXXYSMLSA-N. The full InChI is InChI=1S/C21H20BrFN6O3/c22-16-2-1-3-17(27-16)28-21(32)15-7-10-6-14(10)29(15)18(30)9-26-13-8-11(23)4-5-12(13)19(24)20(25)31/h1-5,8,10,14-15,24,26H,6-7,9H2,(H2,25,31)(H,27,28,32)/b24-19-/t10-,14-,15+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 503.33 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 90071487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).