[4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol

C18H22ClFN2O2 — CID 167426629

IUPAC[4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(Nc2cc(Cl)ncc2C#CC2(F)CCOC2)CC1
InChIInChI=1S/C18H22ClFN2O2/c19-17-9-16(22-15-3-1-13(11-23)2-4-15)14(10-21-17)5-6-18(20)7-8-24-12-18/h9-10,13,15,23H,1-4,7-8,11-12H2,(H,21,22)
InChIKeyYDQDUQIBZAARDW-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.18
Rot. Bonds3

About [4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol

[4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 167426629) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is [4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
PubChem CID167426629
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Name[4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(Nc2cc(Cl)ncc2C#CC2(F)CCOC2)CC1
InChIInChI=1S/C18H22ClFN2O2/c19-17-9-16(22-15-3-1-13(11-23)2-4-15)14(10-21-17)5-6-18(20)7-8-24-12-18/h9-10,13,15,23H,1-4,7-8,11-12H2,(H,21,22)
InChIKeyYDQDUQIBZAARDW-UHFFFAOYSA-N
XLogP3.18
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.18
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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Related Compounds

[4-[[2-Chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
CID 167425635
[4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167425704
[4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
CID 167425770
[4-[[2-Chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426166
[4-[[2-Chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426171
[4-[[2-Chloro-5-(6-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
CID 167426333
[4-[[2-Chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426636
1-[3-[2-[6-Chloro-4-[(4-hydroxycyclohexyl)methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167426655
4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426720
[4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426734
[4-[[2-Chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167427123
[4-[[2-Chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167427141

Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The IUPAC name of [4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 167426629) is [4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.
What is the SMILES notation for [4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The canonical SMILES for [4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is OCC1CCC(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]cyclohexyl]methanol?
The InChIKey is YDQDUQIBZAARDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c19-17-9-16(22-15-3-1-13(11-23)2-4-15)14(10-21-17)5-6-18(20)7-8-24-12-18/h9-10,13,15,23H,1-4,7-8,11-12H2,(H,21,22).
What are the key properties of [4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
[4-[[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 352.84 g/mol, XLogP of 3.18, 3 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]cyclohexyl]methanol is sourced from PubChem (CID 167426629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).