[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol

C18H20ClFN4O — CID 167426577

IUPAC[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)CC1
InChIInChI=1S/C18H20ClFN4O/c19-18-9-17(23-6-3-14(13-25)4-7-23)16(11-21-18)2-1-15-10-22-24(12-15)8-5-20/h9-12,14,25H,3-8,13H2
InChIKeyARNDHTJIBXPHQN-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.51
Rot. Bonds4

About [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol

[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol (PubChem CID 167426577) has the molecular formula C18H20ClFN4O and a molecular weight of 362.84 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol
PubChem CID167426577
Molecular FormulaC18H20ClFN4O
Molecular Weight362.84 g/mol
Exact Mass362.13
IUPAC Name[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)CC1
InChIInChI=1S/C18H20ClFN4O/c19-18-9-17(23-6-3-14(13-25)4-7-23)16(11-21-18)2-1-15-10-22-24(12-15)8-5-20/h9-12,14,25H,3-8,13H2
InChIKeyARNDHTJIBXPHQN-UHFFFAOYSA-N
XLogP2.51
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-(4-chloro-1H-pyrazol-1-yl)pyridin-3-yl)-3,3-difluoropiperidin-4-yl)methanol
CID 118450408
1-[(3-Chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol
CID 123262062
2-Chloro-4-[2-[1-(4-fluorophenyl)pyrazol-4-yl]ethynyl]pyridine
CID 130223619
4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167425832
(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol
CID 167425876
[(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167425973
1-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]piperidin-4-ol
CID 167426153
[(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426212
4-[[2-Chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426557
N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine
CID 167426571
[1-[2-Chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol
CID 167426575
4-[2-[4-[2-(6-Chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]ethyl]morpholine
CID 167426586

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol (CID 167426577) is [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol is OCC1CCN(c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)CC1.
What is the InChIKey of [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol?
The InChIKey is ARNDHTJIBXPHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O/c19-18-9-17(23-6-3-14(13-25)4-7-23)16(11-21-18)2-1-15-10-22-24(12-15)8-5-20/h9-12,14,25H,3-8,13H2.
What are the key properties of [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol?
[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol has a molecular weight of 362.84 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol is sourced from PubChem (CID 167426577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).