(1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C21H19BrN6O3 — CID 118796776

IUPAC(1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc21
InChIInChI=1S/C21H19BrN6O3/c22-17-6-3-7-18(25-17)26-19(29)16-9-11-8-15(11)28(16)21(31)24-13-10-27(20(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15-16H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15-,16+/m1/s1
InChIKeyNRMJBMPLENRGCS-LYRGGWFBSA-N
MW483.33 g/mol
LogP3.36
Rot. Bonds3

About (1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 118796776) has the molecular formula C21H19BrN6O3 and a molecular weight of 483.33 g/mol. Its IUPAC name is (1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID118796776
Molecular FormulaC21H19BrN6O3
Molecular Weight483.33 g/mol
Exact Mass482.07
IUPAC Name(1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc21
InChIInChI=1S/C21H19BrN6O3/c22-17-6-3-7-18(25-17)26-19(29)16-9-11-8-15(11)28(16)21(31)24-13-10-27(20(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15-16H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15-,16+/m1/s1
InChIKeyNRMJBMPLENRGCS-LYRGGWFBSA-N
XLogP3.36
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 118796776) is (1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc21.
What is the InChIKey of (1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is NRMJBMPLENRGCS-LYRGGWFBSA-N. The full InChI is InChI=1S/C21H19BrN6O3/c22-17-6-3-7-18(25-17)26-19(29)16-9-11-8-15(11)28(16)21(31)24-13-10-27(20(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15-16H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15-,16+/m1/s1.
What are the key properties of (1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 483.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 118796776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).