1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C23H21BrFN5O4 — CID 118233198

IUPAC1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-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)N(F)c3cccc(Br)c3)C[C@@]3(CO)C[C@@H]23)c2ccccc12
InChIInChI=1S/C23H21BrFN5O4/c24-13-4-3-5-14(8-13)30(25)22(34)17-9-23(12-31)10-18(23)29(17)19(32)11-28-16-7-2-1-6-15(16)20(27-28)21(26)33/h1-8,17-18,31H,9-12H2,(H2,26,33)/t17-,18+,23-/m0/s1
InChIKeyBRBLYRYHINDWLU-IXFSTUDKSA-N
MW530.35 g/mol
LogP2.17
Rot. Bonds6

About 1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 118233198) has the molecular formula C23H21BrFN5O4 and a molecular weight of 530.35 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID118233198
Molecular FormulaC23H21BrFN5O4
Molecular Weight530.35 g/mol
Exact Mass529.08
IUPAC Name1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-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)N(F)c3cccc(Br)c3)C[C@@]3(CO)C[C@@H]23)c2ccccc12
InChIInChI=1S/C23H21BrFN5O4/c24-13-4-3-5-14(8-13)30(25)22(34)17-9-23(12-31)10-18(23)29(17)19(32)11-28-16-7-2-1-6-15(16)20(27-28)21(26)33/h1-8,17-18,31H,9-12H2,(H2,26,33)/t17-,18+,23-/m0/s1
InChIKeyBRBLYRYHINDWLU-IXFSTUDKSA-N
XLogP2.17
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-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-[(3-bromophenyl)-fluorocarbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 118233198) is 1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-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-[(3-bromophenyl)-fluorocarbamoyl]-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-[(3-bromophenyl)-fluorocarbamoyl]-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)N(F)c3cccc(Br)c3)C[C@@]3(CO)C[C@@H]23)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is BRBLYRYHINDWLU-IXFSTUDKSA-N. The full InChI is InChI=1S/C23H21BrFN5O4/c24-13-4-3-5-14(8-13)30(25)22(34)17-9-23(12-31)10-18(23)29(17)19(32)11-28-16-7-2-1-6-15(16)20(27-28)21(26)33/h1-8,17-18,31H,9-12H2,(H2,26,33)/t17-,18+,23-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 530.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5S)-3-[(3-bromophenyl)-fluorocarbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 118233198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).