2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine

C20H22ClFN4O — CID 167426836

IUPAC2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine
SMILESFC1CCN(c2cc(Cl)ncc2C#Cc2cnn(C3CCOCC3)c2)CC1
InChIInChI=1S/C20H22ClFN4O/c21-20-11-19(25-7-3-17(22)4-8-25)16(13-23-20)2-1-15-12-24-26(14-15)18-5-9-27-10-6-18/h11-14,17-18H,3-10H2
InChIKeyGACJSUZUNLAMSZ-UHFFFAOYSA-N
MW388.87 g/mol
LogP3.62
Rot. Bonds2

About 2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine

2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine (PubChem CID 167426836) has the molecular formula C20H22ClFN4O and a molecular weight of 388.87 g/mol. Its IUPAC name is 2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine
PubChem CID167426836
Molecular FormulaC20H22ClFN4O
Molecular Weight388.87 g/mol
Exact Mass388.15
IUPAC Name2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine
SMILESFC1CCN(c2cc(Cl)ncc2C#Cc2cnn(C3CCOCC3)c2)CC1
InChIInChI=1S/C20H22ClFN4O/c21-20-11-19(25-7-3-17(22)4-8-25)16(13-23-20)2-1-15-12-24-26(14-15)18-5-9-27-10-6-18/h11-14,17-18H,3-10H2
InChIKeyGACJSUZUNLAMSZ-UHFFFAOYSA-N
XLogP3.62
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.62
H-Bond Donors ≤ 50
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-[2-chloro-5-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
CID 167427096
[1-[2-chloro-5-[2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167426743
1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone
CID 167426858
1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-4-yl]ethanol
CID 172626207
3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167426882
1-[1-[2-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
CID 172626996
1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
CID 167426982
4-chloro-1-(oxan-4-yl)pyrazole
CID 84732827
3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167427118
[1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427365
1-[1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanol
CID 171614223
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate
CID 176977220

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine?
The IUPAC name of 2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine (CID 167426836) is 2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine.
What is the SMILES notation for 2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine?
The canonical SMILES for 2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine is FC1CCN(c2cc(Cl)ncc2C#Cc2cnn(C3CCOCC3)c2)CC1.
What is the InChIKey of 2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine?
The InChIKey is GACJSUZUNLAMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O/c21-20-11-19(25-7-3-17(22)4-8-25)16(13-23-20)2-1-15-12-24-26(14-15)18-5-9-27-10-6-18/h11-14,17-18H,3-10H2.
What are the key properties of 2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine?
2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine has a molecular weight of 388.87 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-fluoropiperidin-1-yl)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]ethynyl]pyridine is sourced from PubChem (CID 167426836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).