3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole

C16H16IN5O — CID 170414778

IUPAC3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole
SMILESIc1[nH]nc2cc(OC3CCN(c4ncccn4)CC3)ccc12
InChIInChI=1S/C16H16IN5O/c17-15-13-3-2-12(10-14(13)20-21-15)23-11-4-8-22(9-5-11)16-18-6-1-7-19-16/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)
InChIKeyAZUHKONPLHPFLP-UHFFFAOYSA-N
MW421.24 g/mol
LogP3.01
Rot. Bonds3

About 3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole

3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole (PubChem CID 170414778) has the molecular formula C16H16IN5O and a molecular weight of 421.24 g/mol. Its IUPAC name is 3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole.

Molecular Properties

Compound Name3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole
PubChem CID170414778
Molecular FormulaC16H16IN5O
Molecular Weight421.24 g/mol
Exact Mass421.04
IUPAC Name3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole
SMILESIc1[nH]nc2cc(OC3CCN(c4ncccn4)CC3)ccc12
InChIInChI=1S/C16H16IN5O/c17-15-13-3-2-12(10-14(13)20-21-15)23-11-4-8-22(9-5-11)16-18-6-1-7-19-16/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)
InChIKeyAZUHKONPLHPFLP-UHFFFAOYSA-N
XLogP3.01
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole?
The IUPAC name of 3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole (CID 170414778) is 3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole.
What is the SMILES notation for 3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole?
The canonical SMILES for 3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole is Ic1[nH]nc2cc(OC3CCN(c4ncccn4)CC3)ccc12.
What is the InChIKey of 3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole?
The InChIKey is AZUHKONPLHPFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN5O/c17-15-13-3-2-12(10-14(13)20-21-15)23-11-4-8-22(9-5-11)16-18-6-1-7-19-16/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21).
What are the key properties of 3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole?
3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole has a molecular weight of 421.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole is sourced from PubChem (CID 170414778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).