N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide

C19H21F4N5O2 — CID 72994390

IUPACN-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide
SMILESNC(CCCCNC(=O)c1cnc2ccccc2n1)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C19H21F4N5O2/c20-18(21)10-28(11-19(18,22)23)17(30)12(24)5-3-4-8-25-16(29)15-9-26-13-6-1-2-7-14(13)27-15/h1-2,6-7,9,12H,3-5,8,10-11,24H2,(H,25,29)
InChIKeyJQTWMBHFTWRIAB-UHFFFAOYSA-N
MW427.40 g/mol
LogP1.97
Rot. Bonds7

About N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide

N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide (PubChem CID 72994390) has the molecular formula C19H21F4N5O2 and a molecular weight of 427.40 g/mol. Its IUPAC name is N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide
PubChem CID72994390
Molecular FormulaC19H21F4N5O2
Molecular Weight427.40 g/mol
Exact Mass427.16
IUPAC NameN-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide
SMILESNC(CCCCNC(=O)c1cnc2ccccc2n1)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C19H21F4N5O2/c20-18(21)10-28(11-19(18,22)23)17(30)12(24)5-3-4-8-25-16(29)15-9-26-13-6-1-2-7-14(13)27-15/h1-2,6-7,9,12H,3-5,8,10-11,24H2,(H,25,29)
InChIKeyJQTWMBHFTWRIAB-UHFFFAOYSA-N
XLogP1.97
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide (CID 72994390) is N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide is NC(CCCCNC(=O)c1cnc2ccccc2n1)C(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide?
The InChIKey is JQTWMBHFTWRIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O2/c20-18(21)10-28(11-19(18,22)23)17(30)12(24)5-3-4-8-25-16(29)15-9-26-13-6-1-2-7-14(13)27-15/h1-2,6-7,9,12H,3-5,8,10-11,24H2,(H,25,29).
What are the key properties of N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide?
N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide has a molecular weight of 427.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 72994390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).