(4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone

C21H20F2N6O — CID 172583116

IUPAC(4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone
SMILES[H]/N=C/c1nc(-c2cnc3ccc(C(=O)N4CCC(F)(F)CC4)cc3n2)ccc1NC
InChIInChI=1S/C21H20F2N6O/c1-25-14-4-5-16(27-18(14)11-24)19-12-26-15-3-2-13(10-17(15)28-19)20(30)29-8-6-21(22,23)7-9-29/h2-5,10-12,24-25H,6-9H2,1H3/b24-11+
InChIKeyRDRKDLZVSGKDBW-BHGWPJFGSA-N
MW410.43 g/mol
LogP3.60
Rot. Bonds4

About (4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone

(4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone (PubChem CID 172583116) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone
PubChem CID172583116
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name(4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone
SMILES[H]/N=C/c1nc(-c2cnc3ccc(C(=O)N4CCC(F)(F)CC4)cc3n2)ccc1NC
InChIInChI=1S/C21H20F2N6O/c1-25-14-4-5-16(27-18(14)11-24)19-12-26-15-3-2-13(10-17(15)28-19)20(30)29-8-6-21(22,23)7-9-29/h2-5,10-12,24-25H,6-9H2,1H3/b24-11+
InChIKeyRDRKDLZVSGKDBW-BHGWPJFGSA-N
XLogP3.60
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone (CID 172583116) is (4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone is [H]/N=C/c1nc(-c2cnc3ccc(C(=O)N4CCC(F)(F)CC4)cc3n2)ccc1NC.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone?
The InChIKey is RDRKDLZVSGKDBW-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H20F2N6O/c1-25-14-4-5-16(27-18(14)11-24)19-12-26-15-3-2-13(10-17(15)28-19)20(30)29-8-6-21(22,23)7-9-29/h2-5,10-12,24-25H,6-9H2,1H3/b24-11+.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone has a molecular weight of 410.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[3-[6-methanimidoyl-5-(methylamino)-2-pyridinyl]quinoxalin-6-yl]methanone is sourced from PubChem (CID 172583116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).