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

C22H21BrN6O4 — CID 88921970

IUPAC1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(CO)C[C@@H]23)c2ccccc12
InChIInChI=1S/C22H21BrN6O4/c23-16-6-3-7-17(25-16)26-21(33)14-8-22(11-30)9-15(22)29(14)18(31)10-28-13-5-2-1-4-12(13)19(27-28)20(24)32/h1-7,14-15,30H,8-11H2,(H2,24,32)(H,25,26,33)/t14-,15+,22-/m0/s1
InChIKeyQAGFNIPACCDTOI-KIMHZCHSSA-N
MW513.35 g/mol
LogP1.28
Rot. Bonds6

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

1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 88921970) has the molecular formula C22H21BrN6O4 and a molecular weight of 513.35 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID88921970
Molecular FormulaC22H21BrN6O4
Molecular Weight513.35 g/mol
Exact Mass512.08
IUPAC Name1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(CO)C[C@@H]23)c2ccccc12
InChIInChI=1S/C22H21BrN6O4/c23-16-6-3-7-17(25-16)26-21(33)14-8-22(11-30)9-15(22)29(14)18(31)10-28-13-5-2-1-4-12(13)19(27-28)20(24)32/h1-7,14-15,30H,8-11H2,(H2,24,32)(H,25,26,33)/t14-,15+,22-/m0/s1
InChIKeyQAGFNIPACCDTOI-KIMHZCHSSA-N
XLogP1.28
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 88921970) is 1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(CO)C[C@@H]23)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is QAGFNIPACCDTOI-KIMHZCHSSA-N. The full InChI is InChI=1S/C22H21BrN6O4/c23-16-6-3-7-17(25-16)26-21(33)14-8-22(11-30)9-15(22)29(14)18(31)10-28-13-5-2-1-4-12(13)19(27-28)20(24)32/h1-7,14-15,30H,8-11H2,(H2,24,32)(H,25,26,33)/t14-,15+,22-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 513.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 88921970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).