4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

C17H20ClFN2O2 — CID 167427282

IUPAC4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(Cl)ncc2C#CC2(F)CCOC2)CC1
InChIInChI=1S/C17H20ClFN2O2/c18-16-9-15(21-13-1-3-14(22)4-2-13)12(10-20-16)5-6-17(19)7-8-23-11-17/h9-10,13-14,22H,1-4,7-8,11H2,(H,20,21)
InChIKeyOEMSOMQXNZYTBU-UHFFFAOYSA-N
MW338.81 g/mol
LogP2.93
Rot. Bonds2

About 4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167427282) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is 4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
PubChem CID167427282
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Name4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(Cl)ncc2C#CC2(F)CCOC2)CC1
InChIInChI=1S/C17H20ClFN2O2/c18-16-9-15(21-13-1-3-14(22)4-2-13)12(10-20-16)5-6-17(19)7-8-23-11-17/h9-10,13-14,22H,1-4,7-8,11H2,(H,20,21)
InChIKeyOEMSOMQXNZYTBU-UHFFFAOYSA-N
XLogP2.93
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (CID 167427282) is 4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is OC1CCC(Nc2cc(Cl)ncc2C#CC2(F)CCOC2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is OEMSOMQXNZYTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c18-16-9-15(21-13-1-3-14(22)4-2-13)12(10-20-16)5-6-17(19)7-8-23-11-17/h9-10,13-14,22H,1-4,7-8,11H2,(H,20,21).
What are the key properties of 4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 338.81 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167427282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).