1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide

C21H19BrN6O3 — CID 89184035

IUPAC1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
InChIInChI=1S/C21H19BrN6O3/c22-15-6-3-7-16(24-15)25-21(31)19-13-8-11(13)9-27(19)17(29)10-28-14-5-2-1-4-12(14)18(26-28)20(23)30/h1-7,11,13,19H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,13-,19+/m1/s1
InChIKeyCBMOPZNMYSRXSB-MVBJNABHSA-N
MW483.33 g/mol
LogP1.78
Rot. Bonds5

About 1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 89184035) has the molecular formula C21H19BrN6O3 and a molecular weight of 483.33 g/mol. Its IUPAC name is 1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID89184035
Molecular FormulaC21H19BrN6O3
Molecular Weight483.33 g/mol
Exact Mass482.07
IUPAC Name1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
InChIInChI=1S/C21H19BrN6O3/c22-15-6-3-7-16(24-15)25-21(31)19-13-8-11(13)9-27(19)17(29)10-28-14-5-2-1-4-12(14)18(26-28)20(23)30/h1-7,11,13,19H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,13-,19+/m1/s1
InChIKeyCBMOPZNMYSRXSB-MVBJNABHSA-N
XLogP1.78
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide (CID 89184035) is 1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is CBMOPZNMYSRXSB-MVBJNABHSA-N. The full InChI is InChI=1S/C21H19BrN6O3/c22-15-6-3-7-16(24-15)25-21(31)19-13-8-11(13)9-27(19)17(29)10-28-14-5-2-1-4-12(14)18(26-28)20(23)30/h1-7,11,13,19H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,13-,19+/m1/s1.
What are the key properties of 1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 483.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 89184035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).