4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride

C25H26ClF2N5O2 — CID 21250301

IUPAC4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(C4(C(=O)N5CCCC5)CC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C25H25F2N5O2.ClH/c1-31-19-9-8-17(24(10-11-24)23(34)32-12-2-3-13-32)14-18(19)30-20(22(31)33)25(26,27)16-6-4-15(5-7-16)21(28)29;/h4-9,14H,2-3,10-13H2,1H3,(H3,28,29);1H
InChIKeyGXJWRKKHPSSWKT-UHFFFAOYSA-N
MW501.97 g/mol
LogP3.43
Rot. Bonds5

About 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride

4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride (PubChem CID 21250301) has the molecular formula C25H26ClF2N5O2 and a molecular weight of 501.97 g/mol. Its IUPAC name is 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
PubChem CID21250301
Molecular FormulaC25H26ClF2N5O2
Molecular Weight501.97 g/mol
Exact Mass501.17
IUPAC Name4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(C4(C(=O)N5CCCC5)CC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C25H25F2N5O2.ClH/c1-31-19-9-8-17(24(10-11-24)23(34)32-12-2-3-13-32)14-18(19)30-20(22(31)33)25(26,27)16-6-4-15(5-7-16)21(28)29;/h4-9,14H,2-3,10-13H2,1H3,(H3,28,29);1H
InChIKeyGXJWRKKHPSSWKT-UHFFFAOYSA-N
XLogP3.43
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride (CID 21250301) is 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(C4(C(=O)N5CCCC5)CC4)ccc3n(C)c2=O)cc1.
What is the InChIKey of 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The InChIKey is GXJWRKKHPSSWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2.ClH/c1-31-19-9-8-17(24(10-11-24)23(34)32-12-2-3-13-32)14-18(19)30-20(22(31)33)25(26,27)16-6-4-15(5-7-16)21(28)29;/h4-9,14H,2-3,10-13H2,1H3,(H3,28,29);1H.
What are the key properties of 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride has a molecular weight of 501.97 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 21250301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).