[3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C21H17ClF4N4O2 — CID 74834650

IUPAC[3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)C(F)F)N1CCC(Nc2cnc3ccc(Cl)cc3n2)C1
InChIInChI=1S/C21H17ClF4N4O2/c22-12-5-6-15-16(9-12)29-18(10-27-15)28-13-7-8-30(11-13)19(31)14-3-1-2-4-17(14)32-21(25,26)20(23)24/h1-6,9-10,13,20H,7-8,11H2,(H,28,29)
InChIKeyKLXQRVXBRMTVHI-UHFFFAOYSA-N
MW468.84 g/mol
LogP4.85
Rot. Bonds6

About [3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

[3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 74834650) has the molecular formula C21H17ClF4N4O2 and a molecular weight of 468.84 g/mol. Its IUPAC name is [3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
PubChem CID74834650
Molecular FormulaC21H17ClF4N4O2
Molecular Weight468.84 g/mol
Exact Mass468.10
IUPAC Name[3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)C(F)F)N1CCC(Nc2cnc3ccc(Cl)cc3n2)C1
InChIInChI=1S/C21H17ClF4N4O2/c22-12-5-6-15-16(9-12)29-18(10-27-15)28-13-7-8-30(11-13)19(31)14-3-1-2-4-17(14)32-21(25,26)20(23)24/h1-6,9-10,13,20H,7-8,11H2,(H,28,29)
InChIKeyKLXQRVXBRMTVHI-UHFFFAOYSA-N
XLogP4.85
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The IUPAC name of [3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 74834650) is [3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.
What is the SMILES notation for [3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The canonical SMILES for [3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)C(F)F)N1CCC(Nc2cnc3ccc(Cl)cc3n2)C1.
What is the InChIKey of [3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The InChIKey is KLXQRVXBRMTVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O2/c22-12-5-6-15-16(9-12)29-18(10-27-15)28-13-7-8-30(11-13)19(31)14-3-1-2-4-17(14)32-21(25,26)20(23)24/h1-6,9-10,13,20H,7-8,11H2,(H,28,29).
What are the key properties of [3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
[3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 468.84 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 74834650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).