2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol

C18H22ClF3N4O — CID 167425912

IUPAC2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol
SMILESOCCC1CCC(Nc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)CC1
InChIInChI=1S/C18H22ClF3N4O/c19-17-9-16(24-13-3-1-12(2-4-13)6-8-27)14(10-23-17)15-5-7-26(25-15)11-18(20,21)22/h5,7,9-10,12-13,27H,1-4,6,8,11H2,(H,23,24)
InChIKeyMJRIPFNHANAWOA-UHFFFAOYSA-N
MW402.85 g/mol
LogP4.51
Rot. Bonds6

About 2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol

2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol (PubChem CID 167425912) has the molecular formula C18H22ClF3N4O and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol.

Molecular Properties

Compound Name2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol
PubChem CID167425912
Molecular FormulaC18H22ClF3N4O
Molecular Weight402.85 g/mol
Exact Mass402.14
IUPAC Name2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol
SMILESOCCC1CCC(Nc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)CC1
InChIInChI=1S/C18H22ClF3N4O/c19-17-9-16(24-13-3-1-12(2-4-13)6-8-27)14(10-23-17)15-5-7-26(25-15)11-18(20,21)22/h5,7,9-10,12-13,27H,1-4,6,8,11H2,(H,23,24)
InChIKeyMJRIPFNHANAWOA-UHFFFAOYSA-N
XLogP4.51
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol?
The IUPAC name of 2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol (CID 167425912) is 2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol.
What is the SMILES notation for 2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol?
The canonical SMILES for 2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol is OCCC1CCC(Nc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol?
The InChIKey is MJRIPFNHANAWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N4O/c19-17-9-16(24-13-3-1-12(2-4-13)6-8-27)14(10-23-17)15-5-7-26(25-15)11-18(20,21)22/h5,7,9-10,12-13,27H,1-4,6,8,11H2,(H,23,24).
What are the key properties of 2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol?
2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol has a molecular weight of 402.85 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol is sourced from PubChem (CID 167425912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).