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

C25H25F2N5O2 — CID 21250302

IUPAC4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(C4(C(=O)N5CCCC5)CC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C25H25F2N5O2/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)
InChIKeyCKCDQROXBLIKHJ-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.01
Rot. Bonds5

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

4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide (PubChem CID 21250302) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide
PubChem CID21250302
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(C4(C(=O)N5CCCC5)CC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C25H25F2N5O2/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)
InChIKeyCKCDQROXBLIKHJ-UHFFFAOYSA-N
XLogP3.01
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.01
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?
The IUPAC name of 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide (CID 21250302) is 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide is [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?
The InChIKey is CKCDQROXBLIKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/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).
What are the key properties of 4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide?
4-[difluoro-[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]benzenecarboximidamide has a molecular weight of 465.50 g/mol, XLogP of 3.01, 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 is sourced from PubChem (CID 21250302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).