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

C17H20ClFN2O2 — CID 167427119

IUPAC1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2cc(Cl)ncc2C#CC2(F)CCOC2)CC1
InChIInChI=1S/C17H20ClFN2O2/c1-16(22)4-7-21(8-5-16)14-10-15(18)20-11-13(14)2-3-17(19)6-9-23-12-17/h10-11,22H,4-9,12H2,1H3
InChIKeyJOIXTLVPZZFVNV-UHFFFAOYSA-N
MW338.81 g/mol
LogP2.57
Rot. Bonds1

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

1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol (PubChem CID 167427119) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is 1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol
PubChem CID167427119
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Name1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2cc(Cl)ncc2C#CC2(F)CCOC2)CC1
InChIInChI=1S/C17H20ClFN2O2/c1-16(22)4-7-21(8-5-16)14-10-15(18)20-11-13(14)2-3-17(19)6-9-23-12-17/h10-11,22H,4-9,12H2,1H3
InChIKeyJOIXTLVPZZFVNV-UHFFFAOYSA-N
XLogP2.57
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

[1-(2-Chloro-5-fluoro-4-pyridinyl)-4-methylpiperidin-4-yl]methanol
CID 167425458
[1-[2-Chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol
CID 167426577
4-[2-(6-Chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol
CID 167426581
1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine
CID 167426621
3-[2-(6-Chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol
CID 167426699
4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426720
N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 167426766
2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine
CID 167426784
1-[3-[2-[6-Chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167426881
(3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol
CID 167426928
1-[3-[2-[6-Chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167426952
3-[2-(6-Chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol
CID 167426962

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol (CID 167427119) is 1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol is CC1(O)CCN(c2cc(Cl)ncc2C#CC2(F)CCOC2)CC1.
What is the InChIKey of 1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
The InChIKey is JOIXTLVPZZFVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-16(22)4-7-21(8-5-16)14-10-15(18)20-11-13(14)2-3-17(19)6-9-23-12-17/h10-11,22H,4-9,12H2,1H3.
What are the key properties of 1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol?
1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol has a molecular weight of 338.81 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 167427119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).