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

C19H22ClFN4O — CID 167427123

IUPAC[4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(CCF)c2)CC1
InChIInChI=1S/C19H22ClFN4O/c20-19-9-18(24-17-5-2-14(13-26)3-6-17)16(11-22-19)4-1-15-10-23-25(12-15)8-7-21/h9-12,14,17,26H,2-3,5-8,13H2,(H,22,24)
InChIKeyVHXWEQGWAOGUEP-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.26
Rot. Bonds5

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

[4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 167427123) has the molecular formula C19H22ClFN4O and a molecular weight of 376.86 g/mol. Its IUPAC name is [4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
PubChem CID167427123
Molecular FormulaC19H22ClFN4O
Molecular Weight376.86 g/mol
Exact Mass376.15
IUPAC Name[4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(CCF)c2)CC1
InChIInChI=1S/C19H22ClFN4O/c20-19-9-18(24-17-5-2-14(13-26)3-6-17)16(11-22-19)4-1-15-10-23-25(12-15)8-7-21/h9-12,14,17,26H,2-3,5-8,13H2,(H,22,24)
InChIKeyVHXWEQGWAOGUEP-UHFFFAOYSA-N
XLogP3.26
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.26
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The IUPAC name of [4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 167427123) is [4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.
What is the SMILES notation for [4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The canonical SMILES for [4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is OCC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(CCF)c2)CC1.
What is the InChIKey of [4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The InChIKey is VHXWEQGWAOGUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O/c20-19-9-18(24-17-5-2-14(13-26)3-6-17)16(11-22-19)4-1-15-10-23-25(12-15)8-7-21/h9-12,14,17,26H,2-3,5-8,13H2,(H,22,24).
What are the key properties of [4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
[4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 376.86 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 167427123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).