3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C26H19ClF2N6O — CID 118463874

IUPAC3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cc(Cl)cnc3F)nc2c1
InChIInChI=1S/C26H19ClF2N6O/c27-17-13-19(25(29)33-14-17)24-23(15-3-6-18(28)7-4-15)34-20-8-5-16(12-21(20)35-24)26(36)32-9-1-2-22-30-10-11-31-22/h3-8,10-14H,1-2,9H2,(H,30,31)(H,32,36)
InChIKeyTYAVFNJMAFRFIT-UHFFFAOYSA-N
MW504.93 g/mol
LogP5.38
Rot. Bonds7

About 3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463874) has the molecular formula C26H19ClF2N6O and a molecular weight of 504.93 g/mol. Its IUPAC name is 3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463874
Molecular FormulaC26H19ClF2N6O
Molecular Weight504.93 g/mol
Exact Mass504.13
IUPAC Name3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cc(Cl)cnc3F)nc2c1
InChIInChI=1S/C26H19ClF2N6O/c27-17-13-19(25(29)33-14-17)24-23(15-3-6-18(28)7-4-15)34-20-8-5-16(12-21(20)35-24)26(36)32-9-1-2-22-30-10-11-31-22/h3-8,10-14H,1-2,9H2,(H,30,31)(H,32,36)
InChIKeyTYAVFNJMAFRFIT-UHFFFAOYSA-N
XLogP5.38
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463874) is 3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3cc(Cl)cnc3F)nc2c1.
What is the InChIKey of 3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is TYAVFNJMAFRFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N6O/c27-17-13-19(25(29)33-14-17)24-23(15-3-6-18(28)7-4-15)34-20-8-5-16(12-21(20)35-24)26(36)32-9-1-2-22-30-10-11-31-22/h3-8,10-14H,1-2,9H2,(H,30,31)(H,32,36).
What are the key properties of 3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 504.93 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).