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

C27H22F2N6O2 — CID 118453978

IUPAC3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCOc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c(F)cn1
InChIInChI=1S/C27H22F2N6O2/c1-37-24-14-19(20(29)15-33-24)26-25(16-4-7-18(28)8-5-16)34-21-9-6-17(13-22(21)35-26)27(36)32-10-2-3-23-30-11-12-31-23/h4-9,11-15H,2-3,10H2,1H3,(H,30,31)(H,32,36)
InChIKeyMNRIRWVPHDCVEZ-UHFFFAOYSA-N
MW500.51 g/mol
LogP4.73
Rot. Bonds8

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

3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118453978) has the molecular formula C27H22F2N6O2 and a molecular weight of 500.51 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118453978
Molecular FormulaC27H22F2N6O2
Molecular Weight500.51 g/mol
Exact Mass500.18
IUPAC Name3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCOc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c(F)cn1
InChIInChI=1S/C27H22F2N6O2/c1-37-24-14-19(20(29)15-33-24)26-25(16-4-7-18(28)8-5-16)34-21-9-6-17(13-22(21)35-26)27(36)32-10-2-3-23-30-11-12-31-23/h4-9,11-15H,2-3,10H2,1H3,(H,30,31)(H,32,36)
InChIKeyMNRIRWVPHDCVEZ-UHFFFAOYSA-N
XLogP4.73
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881514
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881516
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881563
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 90298273
N-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 16371646
[6-(2,4-Difluoro-phenylamino)-pyridin-3-yl]-(6-methoxy-2-methyl-3H-benzoimidazol-5-yl)-methanone
CID 10111212
(S)-N-(1-(5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44157820
(S)-N-(1-(5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl)-7-oxooctyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 44157821
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881565
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881566
N-[4-fluoro-3-[6-(furan-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 76314293
1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone
CID 90298427

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118453978) is 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is COc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c(F)cn1.
What is the InChIKey of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is MNRIRWVPHDCVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O2/c1-37-24-14-19(20(29)15-33-24)26-25(16-4-7-18(28)8-5-16)34-21-9-6-17(13-22(21)35-26)27(36)32-10-2-3-23-30-11-12-31-23/h4-9,11-15H,2-3,10H2,1H3,(H,30,31)(H,32,36).
What are the key properties of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 500.51 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118453978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).