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

C20H24ClFN4O — CID 167427307

IUPAC[4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol
SMILESOCC1CCC(CNc2cc(Cl)ncc2C#Cc2cnn(CCF)c2)CC1
InChIInChI=1S/C20H24ClFN4O/c21-20-9-19(23-10-15-1-3-16(14-27)4-2-15)18(12-24-20)6-5-17-11-25-26(13-17)8-7-22/h9,11-13,15-16,27H,1-4,7-8,10,14H2,(H,23,24)
InChIKeyJJEPVPZHGMTACE-UHFFFAOYSA-N
MW390.89 g/mol
LogP3.51
Rot. Bonds6

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

[4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol (PubChem CID 167427307) has the molecular formula C20H24ClFN4O and a molecular weight of 390.89 g/mol. Its IUPAC name is [4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol
PubChem CID167427307
Molecular FormulaC20H24ClFN4O
Molecular Weight390.89 g/mol
Exact Mass390.16
IUPAC Name[4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol
SMILESOCC1CCC(CNc2cc(Cl)ncc2C#Cc2cnn(CCF)c2)CC1
InChIInChI=1S/C20H24ClFN4O/c21-20-9-19(23-10-15-1-3-16(14-27)4-2-15)18(12-24-20)6-5-17-11-25-26(13-17)8-7-22/h9,11-13,15-16,27H,1-4,7-8,10,14H2,(H,23,24)
InChIKeyJJEPVPZHGMTACE-UHFFFAOYSA-N
XLogP3.51
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.51
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]methyl]cyclohexyl]methanol?
The IUPAC name of [4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol (CID 167427307) is [4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol.
What is the SMILES notation for [4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol?
The canonical SMILES for [4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol is OCC1CCC(CNc2cc(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]methyl]cyclohexyl]methanol?
The InChIKey is JJEPVPZHGMTACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O/c21-20-9-19(23-10-15-1-3-16(14-27)4-2-15)18(12-24-20)6-5-17-11-25-26(13-17)8-7-22/h9,11-13,15-16,27H,1-4,7-8,10,14H2,(H,23,24).
What are the key properties of [4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol?
[4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol has a molecular weight of 390.89 g/mol, XLogP of 3.51, 6 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]methyl]cyclohexyl]methanol is sourced from PubChem (CID 167427307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).