1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide

C21H18BrFN6O3 — CID 71009424

IUPAC1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)c2F)c2cnccc12
InChIInChI=1S/C21H18BrFN6O3/c22-12-2-1-3-13(18(12)23)26-21(32)15-7-10-6-14(10)29(15)17(30)9-28-16-8-25-5-4-11(16)19(27-28)20(24)31/h1-5,8,10,14-15H,6-7,9H2,(H2,24,31)(H,26,32)/t10-,14-,15+/m1/s1
InChIKeyADVRSPZXTOFZLN-KMUNFCNLSA-N
MW501.32 g/mol
LogP2.06
Rot. Bonds5

About 1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 71009424) has the molecular formula C21H18BrFN6O3 and a molecular weight of 501.32 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
PubChem CID71009424
Molecular FormulaC21H18BrFN6O3
Molecular Weight501.32 g/mol
Exact Mass500.06
IUPAC Name1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)c2F)c2cnccc12
InChIInChI=1S/C21H18BrFN6O3/c22-12-2-1-3-13(18(12)23)26-21(32)15-7-10-6-14(10)29(15)17(30)9-28-16-8-25-5-4-11(16)19(27-28)20(24)31/h1-5,8,10,14-15H,6-7,9H2,(H2,24,31)(H,26,32)/t10-,14-,15+/m1/s1
InChIKeyADVRSPZXTOFZLN-KMUNFCNLSA-N
XLogP2.06
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide with MolForge

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CID 68284428

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide (CID 71009424) is 1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)c2F)c2cnccc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
The InChIKey is ADVRSPZXTOFZLN-KMUNFCNLSA-N. The full InChI is InChI=1S/C21H18BrFN6O3/c22-12-2-1-3-13(18(12)23)26-21(32)15-7-10-6-14(10)29(15)17(30)9-28-16-8-25-5-4-11(16)19(27-28)20(24)31/h1-5,8,10,14-15H,6-7,9H2,(H2,24,31)(H,26,32)/t10-,14-,15+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 501.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 71009424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).