3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol

C17H20ClFN4O — CID 167426662

IUPAC3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cc(Cl)ncc1C#Cc1cnn(CCF)c1
InChIInChI=1S/C17H20ClFN4O/c1-17(2,12-24)11-21-15-7-16(18)20-9-14(15)4-3-13-8-22-23(10-13)6-5-19/h7-10,24H,5-6,11-12H2,1-2H3,(H,20,21)
InChIKeyGOGKFJAEQMZPHQ-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.73
Rot. Bonds6

About 3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol

3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol (PubChem CID 167426662) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is 3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol
PubChem CID167426662
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cc(Cl)ncc1C#Cc1cnn(CCF)c1
InChIInChI=1S/C17H20ClFN4O/c1-17(2,12-24)11-21-15-7-16(18)20-9-14(15)4-3-13-8-22-23(10-13)6-5-19/h7-10,24H,5-6,11-12H2,1-2H3,(H,20,21)
InChIKeyGOGKFJAEQMZPHQ-UHFFFAOYSA-N
XLogP2.73
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

[3-(3-Chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol
CID 123401643
2-chloro-N-propan-2-yl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridin-4-amine
CID 124160394
[4-[[2-Chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
CID 167425635
3-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-3-methylbutan-2-ol
CID 167425750
[3-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclobutyl]methanol
CID 167425763
cis-(1S,3R)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol
CID 167425767
trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol
CID 167425805
3-[[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclobutan-1-ol
CID 167425810
4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167425832
3-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol
CID 167425881
3-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol
CID 167425895
2-[4-[[2-Chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol
CID 167425912

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol (CID 167426662) is 3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1cc(Cl)ncc1C#Cc1cnn(CCF)c1.
What is the InChIKey of 3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
The InChIKey is GOGKFJAEQMZPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-17(2,12-24)11-21-15-7-16(18)20-9-14(15)4-3-13-8-22-23(10-13)6-5-19/h7-10,24H,5-6,11-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol has a molecular weight of 350.83 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 167426662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).