2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C26H24F3N5O2 — CID 118463564

IUPAC2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(OCC3CC(F)(F)C3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H24F3N5O2/c27-19-6-3-17(4-7-19)23-25(36-15-16-13-26(28,29)14-16)34-20-8-5-18(12-21(20)33-23)24(35)32-9-1-2-22-30-10-11-31-22/h3-8,10-12,16H,1-2,9,13-15H2,(H,30,31)(H,32,35)
InChIKeyXCADVQKDGKFMDA-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.95
Rot. Bonds9

About 2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463564) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463564
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(OCC3CC(F)(F)C3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H24F3N5O2/c27-19-6-3-17(4-7-19)23-25(36-15-16-13-26(28,29)14-16)34-20-8-5-18(12-21(20)33-23)24(35)32-9-1-2-22-30-10-11-31-22/h3-8,10-12,16H,1-2,9,13-15H2,(H,30,31)(H,32,35)
InChIKeyXCADVQKDGKFMDA-UHFFFAOYSA-N
XLogP4.95
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 123784850
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide
CID 118463473
3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1H-pyrazol-4-ylmethoxy)quinoxaline-6-carboxamide
CID 118463744
3-(3-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463759
3-(5-cyano-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463748
2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463972
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
CID 118463719
3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide
CID 161378616
3-(2-fluoro-5-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxyquinoxaline-6-carboxamide
CID 118463811
N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide
CID 118463636
4-fluoro-N-[3-[3-(1H-imidazol-2-yl)propylamino]-3-oxopropyl]benzamide
CID 135115730
3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 118463936

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463564) is 2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(OCC3CC(F)(F)C3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is XCADVQKDGKFMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c27-19-6-3-17(4-7-19)23-25(36-15-16-13-26(28,29)14-16)34-20-8-5-18(12-21(20)33-23)24(35)32-9-1-2-22-30-10-11-31-22/h3-8,10-12,16H,1-2,9,13-15H2,(H,30,31)(H,32,35).
What are the key properties of 2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 495.51 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).