3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide

C28H30FN5O2 — CID 161378616

IUPAC3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCN1CCC(COc2nc3ccc(C(=O)NCCCC4=NC=CC4)cc3nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H30FN5O2/c1-34-15-12-19(17-34)18-36-28-26(20-6-9-22(29)10-7-20)32-25-16-21(8-11-24(25)33-28)27(35)31-14-3-5-23-4-2-13-30-23/h2,6-11,13,16,19H,3-5,12,14-15,17-18H2,1H3,(H,31,35)
InChIKeyVRKKAUWTIINABY-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.63
Rot. Bonds9

About 3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide

3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 161378616) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID161378616
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCN1CCC(COc2nc3ccc(C(=O)NCCCC4=NC=CC4)cc3nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H30FN5O2/c1-34-15-12-19(17-34)18-36-28-26(20-6-9-22(29)10-7-20)32-25-16-21(8-11-24(25)33-28)27(35)31-14-3-5-23-4-2-13-30-23/h2,6-11,13,16,19H,3-5,12,14-15,17-18H2,1H3,(H,31,35)
InChIKeyVRKKAUWTIINABY-UHFFFAOYSA-N
XLogP4.63
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,3-difluorocyclobutyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463564
2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 123784850
3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1H-pyrazol-4-ylmethoxy)quinoxaline-6-carboxamide
CID 118463744
2,3-bis(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]quinoxaline-6-carboxamide
CID 22588028
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide
CID 118463473
3-(3-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463759
2,3-bis(4-methoxyphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]quinoxaline-6-carboxamide
CID 20967727
N-cyclopropyl-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide
CID 22588027
2-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)quinoxaline-6-carbonyl]amino]propyl]imidazole-1-carboxylic acid
CID 118453986
4-ethoxy-3-fluoro-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 122431367
N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide
CID 122431394
2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide
CID 118454012

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide (CID 161378616) is 3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide is CN1CCC(COc2nc3ccc(C(=O)NCCCC4=NC=CC4)cc3nc2-c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is VRKKAUWTIINABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-34-15-12-19(17-34)18-36-28-26(20-6-9-22(29)10-7-20)32-25-16-21(8-11-24(25)33-28)27(35)31-14-3-5-23-4-2-13-30-23/h2,6-11,13,16,19H,3-5,12,14-15,17-18H2,1H3,(H,31,35).
What are the key properties of 3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-N-[3-(3H-pyrrol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 161378616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).