[1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol

C18H17ClF4N4O — CID 167426909

IUPAC[1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol
SMILESOCC1(F)CCN(c2cc(Cl)ncc2C#Cc2cnn(CC(F)(F)F)c2)CC1
InChIInChI=1S/C18H17ClF4N4O/c19-16-7-15(26-5-3-17(20,12-28)4-6-26)14(9-24-16)2-1-13-8-25-27(10-13)11-18(21,22)23/h7-10,28H,3-6,11-12H2
InChIKeyUYBQAQVJSNPZGE-UHFFFAOYSA-N
MW416.81 g/mol
LogP3.19
Rot. Bonds3

About [1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol

[1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol (PubChem CID 167426909) has the molecular formula C18H17ClF4N4O and a molecular weight of 416.81 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol
PubChem CID167426909
Molecular FormulaC18H17ClF4N4O
Molecular Weight416.81 g/mol
Exact Mass416.10
IUPAC Name[1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol
SMILESOCC1(F)CCN(c2cc(Cl)ncc2C#Cc2cnn(CC(F)(F)F)c2)CC1
InChIInChI=1S/C18H17ClF4N4O/c19-16-7-15(26-5-3-17(20,12-28)4-6-26)14(9-24-16)2-1-13-8-25-27(10-13)11-18(21,22)23/h7-10,28H,3-6,11-12H2
InChIKeyUYBQAQVJSNPZGE-UHFFFAOYSA-N
XLogP3.19
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 53.19
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
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-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167425926
[(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167425973
3-[[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol
CID 167425990
1-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]piperidin-4-ol
CID 167426153
1-[[2-Chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]piperidin-4-ol
CID 167426162
[(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
[1-[2-Chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol
CID 167426575

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol (CID 167426909) is [1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol is OCC1(F)CCN(c2cc(Cl)ncc2C#Cc2cnn(CC(F)(F)F)c2)CC1.
What is the InChIKey of [1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?
The InChIKey is UYBQAQVJSNPZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4N4O/c19-16-7-15(26-5-3-17(20,12-28)4-6-26)14(9-24-16)2-1-13-8-25-27(10-13)11-18(21,22)23/h7-10,28H,3-6,11-12H2.
What are the key properties of [1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?
[1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol has a molecular weight of 416.81 g/mol, XLogP of 3.19, 3 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-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol is sourced from PubChem (CID 167426909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).