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

C17H20ClF3N4O — CID 167426212

IUPAC[(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOC[C@H]1CCC[C@H](Nc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C17H20ClF3N4O/c18-16-7-15(23-12-3-1-2-11(6-12)9-26)13(8-22-16)14-4-5-25(24-14)10-17(19,20)21/h4-5,7-8,11-12,26H,1-3,6,9-10H2,(H,22,23)/t11-,12-/m0/s1
InChIKeyCIAPIUUZCADSFS-RYUDHWBXSA-N
MW388.82 g/mol
LogP4.12
Rot. Bonds5

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

[(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 167426212) has the molecular formula C17H20ClF3N4O and a molecular weight of 388.82 g/mol. Its IUPAC name is [(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
PubChem CID167426212
Molecular FormulaC17H20ClF3N4O
Molecular Weight388.82 g/mol
Exact Mass388.13
IUPAC Name[(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESOC[C@H]1CCC[C@H](Nc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C17H20ClF3N4O/c18-16-7-15(23-12-3-1-2-11(6-12)9-26)13(8-22-16)14-4-5-25(24-14)10-17(19,20)21/h4-5,7-8,11-12,26H,1-3,6,9-10H2,(H,22,23)/t11-,12-/m0/s1
InChIKeyCIAPIUUZCADSFS-RYUDHWBXSA-N
XLogP4.12
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 54.12
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 [(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?
The IUPAC name of [(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 167426212) is [(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol.
What is the SMILES notation for [(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?
The canonical SMILES for [(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol is OC[C@H]1CCC[C@H](Nc2cc(Cl)ncc2-c2ccn(CC(F)(F)F)n2)C1.
What is the InChIKey of [(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?
The InChIKey is CIAPIUUZCADSFS-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H20ClF3N4O/c18-16-7-15(23-12-3-1-2-11(6-12)9-26)13(8-22-16)14-4-5-25(24-14)10-17(19,20)21/h4-5,7-8,11-12,26H,1-3,6,9-10H2,(H,22,23)/t11-,12-/m0/s1.
What are the key properties of [(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol?
[(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 388.82 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 167426212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).