2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride

C22H22ClF3N6 — CID 159158353

IUPAC2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.Fc1ccnc(F)c1.[C-]#[N+]C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12.[C-]#[N+]C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C11H10FN3.C6H8N2.C5H3F2N.ClH/c1-13-11-8-5-15(6-9(8)11)10-4-7(12)2-3-14-10;1-7-6-4-2-8-3-5(4)6;6-4-1-2-8-5(7)3-4;/h2-4,8-9,11H,5-6H2;4-6,8H,2-3H2;1-3H;1H/t8-,9+,11?;4-,5+,6?;;
InChIKeyZTSZGTAWUREIEQ-ZIKKYUGRSA-N
MW462.91 g/mol
LogP3.48
Rot. Bonds1

About 2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride

2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 159158353) has the molecular formula C22H22ClF3N6 and a molecular weight of 462.91 g/mol. Its IUPAC name is 2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID159158353
Molecular FormulaC22H22ClF3N6
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC Name2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.Fc1ccnc(F)c1.[C-]#[N+]C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12.[C-]#[N+]C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C11H10FN3.C6H8N2.C5H3F2N.ClH/c1-13-11-8-5-15(6-9(8)11)10-4-7(12)2-3-14-10;1-7-6-4-2-8-3-5(4)6;6-4-1-2-8-5(7)3-4;/h2-4,8-9,11H,5-6H2;4-6,8H,2-3H2;1-3H;1H/t8-,9+,11?;4-,5+,6?;;
InChIKeyZTSZGTAWUREIEQ-ZIKKYUGRSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride with MolForge

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Related Compounds

6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride
CID 90032450
(R)-4-(1-(2-Fluoroethyl)piperidin-4-yl)-6-(2-methylpyrrolidin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)pyridin-2-amine
CID 90032623
4-[1-(2-fluoroethyl)piperidin-4-yl]-6-(2-methylpyrrolidin-1-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 90032624
6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridyl]pyridin-2-amine hydrochloride
CID 117953310
6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyrrolidin-3-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-amine
CID 117953311
N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
CID 118234527
6-[6-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-3-yl]-1,2-dihydropyridin-2-amine
CID 118970182
N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
CID 123957811
6-(2-methylpyrrolidin-1-yl)-4-(1-propylpiperidin-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 134293667
6-(2-methylpyrrolidin-1-yl)-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 134293765
5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine
CID 134331082
4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane
CID 144599713

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of 2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 159158353) is 2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for 2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for 2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride is Cl.Fc1ccnc(F)c1.[C-]#[N+]C1[C@H]2CN(c3cc(F)ccn3)C[C@@H]12.[C-]#[N+]C1[C@H]2CNC[C@@H]12.
What is the InChIKey of 2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is ZTSZGTAWUREIEQ-ZIKKYUGRSA-N. The full InChI is InChI=1S/C11H10FN3.C6H8N2.C5H3F2N.ClH/c1-13-11-8-5-15(6-9(8)11)10-4-7(12)2-3-14-10;1-7-6-4-2-8-3-5(4)6;6-4-1-2-8-5(7)3-4;/h2-4,8-9,11H,5-6H2;4-6,8H,2-3H2;1-3H;1H/t8-,9+,11?;4-,5+,6?;;.
What are the key properties of 2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride?
2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 462.91 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoropyridine;(1S,5R)-3-(4-fluoro-2-pyridinyl)-6-isocyano-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 159158353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).