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

C19H21ClF2N4O — CID 167427141

IUPAC[4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C19H21ClF2N4O/c20-18-7-17(25-16-5-2-13(12-27)3-6-16)15(9-23-18)4-1-14-8-24-26(10-14)11-19(21)22/h7-10,13,16,19,27H,2-3,5-6,11-12H2,(H,23,25)
InChIKeyMXQNQUOSAIXUII-UHFFFAOYSA-N
MW394.85 g/mol
LogP3.56
Rot. Bonds5

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

[4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 167427141) has the molecular formula C19H21ClF2N4O and a molecular weight of 394.85 g/mol. Its IUPAC name is [4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
PubChem CID167427141
Molecular FormulaC19H21ClF2N4O
Molecular Weight394.85 g/mol
Exact Mass394.14
IUPAC Name[4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C19H21ClF2N4O/c20-18-7-17(25-16-5-2-13(12-27)3-6-16)15(9-23-18)4-1-14-8-24-26(10-14)11-19(21)22/h7-10,13,16,19,27H,2-3,5-6,11-12H2,(H,23,25)
InChIKeyMXQNQUOSAIXUII-UHFFFAOYSA-N
XLogP3.56
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 53.56
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-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The IUPAC name of [4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 167427141) is [4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.
What is the SMILES notation for [4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The canonical SMILES for [4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is OCC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(CC(F)F)c2)CC1.
What is the InChIKey of [4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The InChIKey is MXQNQUOSAIXUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O/c20-18-7-17(25-16-5-2-13(12-27)3-6-16)15(9-23-18)4-1-14-8-24-26(10-14)11-19(21)22/h7-10,13,16,19,27H,2-3,5-6,11-12H2,(H,23,25).
What are the key properties of [4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?
[4-[[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 394.85 g/mol, XLogP of 3.56, 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-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 167427141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).