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

C21H19BrN6O3 — CID 71009561

IUPAC(1R,3S,5R)-3-N-(5-bromo-3-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)Nc2cncc(Br)c2)c2ccccc21
InChIInChI=1S/C21H19BrN6O3/c22-12-7-13(9-24-8-12)25-19(29)18-6-11-5-17(11)28(18)21(31)26-15-10-27(20(23)30)16-4-2-1-3-14(15)16/h1-4,7-11,17-18H,5-6H2,(H2,23,30)(H,25,29)(H,26,31)/t11-,17-,18+/m1/s1
InChIKeyCWISGDVERAHTSN-AFBMGJRZSA-N
MW483.33 g/mol
LogP3.36
Rot. Bonds3

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

(1R,3S,5R)-3-N-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71009561) has the molecular formula C21H19BrN6O3 and a molecular weight of 483.33 g/mol. Its IUPAC name is (1R,3S,5R)-3-N-(5-bromo-3-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-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71009561
Molecular FormulaC21H19BrN6O3
Molecular Weight483.33 g/mol
Exact Mass482.07
IUPAC Name(1R,3S,5R)-3-N-(5-bromo-3-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)Nc2cncc(Br)c2)c2ccccc21
InChIInChI=1S/C21H19BrN6O3/c22-12-7-13(9-24-8-12)25-19(29)18-6-11-5-17(11)28(18)21(31)26-15-10-27(20(23)30)16-4-2-1-3-14(15)16/h1-4,7-11,17-18H,5-6H2,(H2,23,30)(H,25,29)(H,26,31)/t11-,17-,18+/m1/s1
InChIKeyCWISGDVERAHTSN-AFBMGJRZSA-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

Analyze (1R,3S,5R)-3-N-(5-bromo-3-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-(5-bromo-3-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-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71009561) is (1R,3S,5R)-3-N-(5-bromo-3-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-(5-bromo-3-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-(5-bromo-3-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)Nc2cncc(Br)c2)c2ccccc21.
What is the InChIKey of (1R,3S,5R)-3-N-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is CWISGDVERAHTSN-AFBMGJRZSA-N. The full InChI is InChI=1S/C21H19BrN6O3/c22-12-7-13(9-24-8-12)25-19(29)18-6-11-5-17(11)28(18)21(31)26-15-10-27(20(23)30)16-4-2-1-3-14(15)16/h1-4,7-11,17-18H,5-6H2,(H2,23,30)(H,25,29)(H,26,31)/t11-,17-,18+/m1/s1.
What are the key properties of (1R,3S,5R)-3-N-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-3-N-(5-bromo-3-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-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71009561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).