(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C20H18BrN5O2 — CID 134147033

IUPAC(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(Nc1cccc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1ncc2ccccc21
InChIInChI=1S/C20H18BrN5O2/c21-17-6-3-7-18(23-17)24-20(28)16-9-13-8-15(13)26(16)19(27)11-25-14-5-2-1-4-12(14)10-22-25/h1-7,10,13,15-16H,8-9,11H2,(H,23,24,28)/t13-,15-,16+/m1/s1
InChIKeyQGZNBRHIGXUIAQ-BMFZPTHFSA-N
MW440.30 g/mol
LogP2.82
Rot. Bonds4

About (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 134147033) has the molecular formula C20H18BrN5O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID134147033
Molecular FormulaC20H18BrN5O2
Molecular Weight440.30 g/mol
Exact Mass439.06
IUPAC Name(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(Nc1cccc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1ncc2ccccc21
InChIInChI=1S/C20H18BrN5O2/c21-17-6-3-7-18(23-17)24-20(28)16-9-13-8-15(13)26(16)19(27)11-25-14-5-2-1-4-12(14)10-22-25/h1-7,10,13,15-16H,8-9,11H2,(H,23,24,28)/t13-,15-,16+/m1/s1
InChIKeyQGZNBRHIGXUIAQ-BMFZPTHFSA-N
XLogP2.82
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 134147033) is (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(Nc1cccc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1ncc2ccccc21.
What is the InChIKey of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QGZNBRHIGXUIAQ-BMFZPTHFSA-N. The full InChI is InChI=1S/C20H18BrN5O2/c21-17-6-3-7-18(23-17)24-20(28)16-9-13-8-15(13)26(16)19(27)11-25-14-5-2-1-4-12(14)10-22-25/h1-7,10,13,15-16H,8-9,11H2,(H,23,24,28)/t13-,15-,16+/m1/s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 440.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 134147033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).