N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide

C25H19BrF2N4O — CID 163372233

IUPACN-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide
SMILESCC(Br)/C=C/CNC(=O)c1cnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H19BrF2N4O/c1-15(26)3-2-12-29-25(33)18-13-21-24(30-14-18)32-23(17-6-10-20(28)11-7-17)22(31-21)16-4-8-19(27)9-5-16/h2-11,13-15H,12H2,1H3,(H,29,33)/b3-2+
InChIKeyXKJHQEAPFZDOTQ-NSCUHMNNSA-N
MW509.35 g/mol
LogP5.71
Rot. Bonds6

About N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide

N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide (PubChem CID 163372233) has the molecular formula C25H19BrF2N4O and a molecular weight of 509.35 g/mol. Its IUPAC name is N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide
PubChem CID163372233
Molecular FormulaC25H19BrF2N4O
Molecular Weight509.35 g/mol
Exact Mass508.07
IUPAC NameN-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide
SMILESCC(Br)/C=C/CNC(=O)c1cnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H19BrF2N4O/c1-15(26)3-2-12-29-25(33)18-13-21-24(30-14-18)32-23(17-6-10-20(28)11-7-17)22(31-21)16-4-8-19(27)9-5-16/h2-11,13-15H,12H2,1H3,(H,29,33)/b3-2+
InChIKeyXKJHQEAPFZDOTQ-NSCUHMNNSA-N
XLogP5.71
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.35
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide (CID 163372233) is N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide is CC(Br)/C=C/CNC(=O)c1cnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide?
The InChIKey is XKJHQEAPFZDOTQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H19BrF2N4O/c1-15(26)3-2-12-29-25(33)18-13-21-24(30-14-18)32-23(17-6-10-20(28)11-7-17)22(31-21)16-4-8-19(27)9-5-16/h2-11,13-15H,12H2,1H3,(H,29,33)/b3-2+.
What are the key properties of N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide?
N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide has a molecular weight of 509.35 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-bromopent-2-enyl]-2,3-bis(4-fluorophenyl)pyrido[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 163372233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).