4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine

C20H22ClF4N7O4 — CID 156565891

IUPAC4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine
SMILESNc1cc(N2CCC(F)(F)CC2)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(N2CCC(F)(F)CC2)cc1Cl
InChIInChI=1S/C10H10ClF2N3O2.C10H12F2N4O2/c11-7-5-9(14-6-8(7)16(17)18)15-3-1-10(12,13)2-4-15;11-10(12)1-3-15(4-2-10)9-5-7(13)8(6-14-9)16(17)18/h5-6H,1-4H2;5-6H,1-4H2,(H2,13,14)
InChIKeyLPUSHDMLBSUERJ-UHFFFAOYSA-N
MW535.89 g/mol
LogP4.69
Rot. Bonds4

About 4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine

4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine (PubChem CID 156565891) has the molecular formula C20H22ClF4N7O4 and a molecular weight of 535.89 g/mol. Its IUPAC name is 4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine
PubChem CID156565891
Molecular FormulaC20H22ClF4N7O4
Molecular Weight535.89 g/mol
Exact Mass535.14
IUPAC Name4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine
SMILESNc1cc(N2CCC(F)(F)CC2)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(N2CCC(F)(F)CC2)cc1Cl
InChIInChI=1S/C10H10ClF2N3O2.C10H12F2N4O2/c11-7-5-9(14-6-8(7)16(17)18)15-3-1-10(12,13)2-4-15;11-10(12)1-3-15(4-2-10)9-5-7(13)8(6-14-9)16(17)18/h5-6H,1-4H2;5-6H,1-4H2,(H2,13,14)
InChIKeyLPUSHDMLBSUERJ-UHFFFAOYSA-N
XLogP4.69
TPSA144.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.89
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine?
The IUPAC name of 4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine (CID 156565891) is 4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine.
What is the SMILES notation for 4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine?
The canonical SMILES for 4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine is Nc1cc(N2CCC(F)(F)CC2)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(N2CCC(F)(F)CC2)cc1Cl.
What is the InChIKey of 4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine?
The InChIKey is LPUSHDMLBSUERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2N3O2.C10H12F2N4O2/c11-7-5-9(14-6-8(7)16(17)18)15-3-1-10(12,13)2-4-15;11-10(12)1-3-15(4-2-10)9-5-7(13)8(6-14-9)16(17)18/h5-6H,1-4H2;5-6H,1-4H2,(H2,13,14).
What are the key properties of 4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine?
4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine has a molecular weight of 535.89 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine is sourced from PubChem (CID 156565891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).