methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C22H20BrN5O4 — CID 166518116

IUPACmethyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(ccn2CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c1
InChIInChI=1S/C22H20BrN5O4/c1-32-22(31)14-7-12-5-6-27(20(12)24-10-14)11-19(29)28-15-8-13(15)9-16(28)21(30)26-18-4-2-3-17(23)25-18/h2-7,10,13,15-16H,8-9,11H2,1H3,(H,25,26,30)/t13-,15-,16+/m1/s1
InChIKeyNSTQGAIGEMIDED-BMFZPTHFSA-N
MW498.34 g/mol
LogP2.61
Rot. Bonds5

About methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 166518116) has the molecular formula C22H20BrN5O4 and a molecular weight of 498.34 g/mol. Its IUPAC name is methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID166518116
Molecular FormulaC22H20BrN5O4
Molecular Weight498.34 g/mol
Exact Mass497.07
IUPAC Namemethyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(ccn2CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c1
InChIInChI=1S/C22H20BrN5O4/c1-32-22(31)14-7-12-5-6-27(20(12)24-10-14)11-19(29)28-15-8-13(15)9-16(28)21(30)26-18-4-2-3-17(23)25-18/h2-7,10,13,15-16H,8-9,11H2,1H3,(H,25,26,30)/t13-,15-,16+/m1/s1
InChIKeyNSTQGAIGEMIDED-BMFZPTHFSA-N
XLogP2.61
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 166518116) is methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(ccn2CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c1.
What is the InChIKey of methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NSTQGAIGEMIDED-BMFZPTHFSA-N. The full InChI is InChI=1S/C22H20BrN5O4/c1-32-22(31)14-7-12-5-6-27(20(12)24-10-14)11-19(29)28-15-8-13(15)9-16(28)21(30)26-18-4-2-3-17(23)25-18/h2-7,10,13,15-16H,8-9,11H2,1H3,(H,25,26,30)/t13-,15-,16+/m1/s1.
What are the key properties of methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 498.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 166518116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).