2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol

C26H35FI2N4O2 — CID 159824879

IUPAC2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
SMILESCC(C)(O)C12CC(C1)N(c1cc(I)ccn1)C2.CC(C)(O)C12CNC(C1)C2.Fc1cc(I)ccn1
InChIInChI=1S/C13H17IN2O.C8H15NO.C5H3FIN/c1-12(2,17)13-6-10(7-13)16(8-13)11-5-9(14)3-4-15-11;1-7(2,10)8-3-6(4-8)9-5-8;6-5-3-4(7)1-2-8-5/h3-5,10,17H,6-8H2,1-2H3;6,9-10H,3-5H2,1-2H3;1-3H
InChIKeyNMSBEICZIYCHSZ-UHFFFAOYSA-N
MW708.40 g/mol
LogP4.76
Rot. Bonds3

About 2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol

2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol (PubChem CID 159824879) has the molecular formula C26H35FI2N4O2 and a molecular weight of 708.40 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
PubChem CID159824879
Molecular FormulaC26H35FI2N4O2
Molecular Weight708.40 g/mol
Exact Mass708.08
IUPAC Name2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
SMILESCC(C)(O)C12CC(C1)N(c1cc(I)ccn1)C2.CC(C)(O)C12CNC(C1)C2.Fc1cc(I)ccn1
InChIInChI=1S/C13H17IN2O.C8H15NO.C5H3FIN/c1-12(2,17)13-6-10(7-13)16(8-13)11-5-9(14)3-4-15-11;1-7(2,10)8-3-6(4-8)9-5-8;6-5-3-4(7)1-2-8-5/h3-5,10,17H,6-8H2,1-2H3;6,9-10H,3-5H2,1-2H3;1-3H
InChIKeyNMSBEICZIYCHSZ-UHFFFAOYSA-N
XLogP4.76
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.40
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol with MolForge

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Related Compounds

2-[1-(4-iodo-2-pyridinyl)azetidin-3-yl]propan-2-ol
CID 164587109
1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile
CID 138550090
2-[2-[5-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
CID 165129827
2-[2-[6-fluoro-4-[6-(1-methylcyclobutyl)indazol-1-yl]-2-pyridinyl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
CID 138550436
2-[2-[6-[6-(1-methylcyclobutyl)indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
CID 138550296
5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 175688907
2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
CID 156518972
(2R)-2-[1-[2-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-6-methyl-4-pyridinyl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 175911550
(2R)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methylsulfanylpyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 175911545
(2S)-2-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 138550530
1-[1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-(methoxymethyl)pyrimidin-4-yl]indazol-6-yl]cyclopropane-1-carbonitrile
CID 138550416
1-(2-fluoro-4-pyridinyl)-3-methylpiperazine
CID 174207451

Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?
The IUPAC name of 2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol (CID 159824879) is 2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol.
What is the SMILES notation for 2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?
The canonical SMILES for 2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol is CC(C)(O)C12CC(C1)N(c1cc(I)ccn1)C2.CC(C)(O)C12CNC(C1)C2.Fc1cc(I)ccn1.
What is the InChIKey of 2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?
The InChIKey is NMSBEICZIYCHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O.C8H15NO.C5H3FIN/c1-12(2,17)13-6-10(7-13)16(8-13)11-5-9(14)3-4-15-11;1-7(2,10)8-3-6(4-8)9-5-8;6-5-3-4(7)1-2-8-5/h3-5,10,17H,6-8H2,1-2H3;6,9-10H,3-5H2,1-2H3;1-3H.
What are the key properties of 2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?
2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol has a molecular weight of 708.40 g/mol, XLogP of 4.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.1.1]hexan-4-yl)propan-2-ol;2-fluoro-4-iodopyridine;2-[2-(4-iodo-2-pyridinyl)-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol is sourced from PubChem (CID 159824879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).