N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide

C22H17BrFN5O — CID 45139181

IUPACN-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
SMILESC=CC[C@@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(Br)c1
InChIInChI=1S/C22H17BrFN5O/c1-2-3-19(14-8-9-26-21(23)10-14)28-22(30)18-11-25-13-20-17(18)12-27-29(20)16-6-4-15(24)5-7-16/h2,4-13,19H,1,3H2,(H,28,30)/t19-/m1/s1
InChIKeyYBKUZQRORMTRJL-LJQANCHMSA-N
MW466.31 g/mol
LogP4.76
Rot. Bonds6

About N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide

N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide (PubChem CID 45139181) has the molecular formula C22H17BrFN5O and a molecular weight of 466.31 g/mol. Its IUPAC name is N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
PubChem CID45139181
Molecular FormulaC22H17BrFN5O
Molecular Weight466.31 g/mol
Exact Mass465.06
IUPAC NameN-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
SMILESC=CC[C@@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(Br)c1
InChIInChI=1S/C22H17BrFN5O/c1-2-3-19(14-8-9-26-21(23)10-14)28-22(30)18-11-25-13-20-17(18)12-27-29(20)16-6-4-15(24)5-7-16/h2,4-13,19H,1,3H2,(H,28,30)/t19-/m1/s1
InChIKeyYBKUZQRORMTRJL-LJQANCHMSA-N
XLogP4.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide (CID 45139181) is N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide is C=CC[C@@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(Br)c1.
What is the InChIKey of N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide?
The InChIKey is YBKUZQRORMTRJL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H17BrFN5O/c1-2-3-19(14-8-9-26-21(23)10-14)28-22(30)18-11-25-13-20-17(18)12-27-29(20)16-6-4-15(24)5-7-16/h2,4-13,19H,1,3H2,(H,28,30)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide?
N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide has a molecular weight of 466.31 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-bromo-4-pyridinyl)but-3-enyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide is sourced from PubChem (CID 45139181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).